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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 18:06:07 UTC

Update Date

2021-09-26 22:47:35 UTC

HMDB ID

HMDB0242221

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(-)-Tylophorine

Description

4,5,10,11-tetramethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2,4,6,8,10,12-heptaene belongs to the class of organic compounds known as phenanthroindolizidines. These are aromatic polycyclic compounds containing the phenanthroindolizidine skeleton, which is structurally characterized by an indolizidine and a phenanthrene, where the indolizidine is fused to the second benzene ring of a phenanthrene. Based on a literature review very few articles have been published on 4,5,10,11-tetramethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2,4,6,8,10,12-heptaene. This compound has been identified in human blood as reported by (PMID: 31557052 ). (-)-tylophorine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (-)-Tylophorine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1533004231514422D          

 29 33  0  0  0  0            999 V2000
    1.4852    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    0.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -2.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -3.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594   -4.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715   -4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -4.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230   -4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  3 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0242221
     RDKit          3D
(-)-Tylophorine
 56 60  0  0  0  0  0  0  0  0999 V2000
   -2.5092   -4.9538    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -3.7465    0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -2.5298    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -2.3946    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -1.1621    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -1.0589    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    0.1427    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    1.2533   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    2.5101   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    3.6494   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    4.9084   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    5.0122   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280    3.5353   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    4.6861   -0.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    4.6015   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    2.2918   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    1.1813   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566   -0.0488    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -0.1648    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -1.4073    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877   -1.5198    0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6157   -0.4027    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.2690    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -0.8713    0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385   -0.9391   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -1.8997   -1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096   -2.9259   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -2.1312    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -2.2726    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519   -5.8277    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210   -5.0132    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -5.1031    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -3.2618    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    2.5916   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    6.0787   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    4.6027   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    4.4878    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    4.0207   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    5.6484   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396    4.0931    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    2.3284   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    0.6625    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436    0.4224    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6679   -0.6720    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249    0.0147   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543    0.7320   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    1.0492    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -1.3958   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    0.0582   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -1.3653   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148   -2.3199   -2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -3.2922   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -3.7421   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   -2.6556    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -3.0011   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -2.7528    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20  3  1  0
 28 24  1  0
 18  5  1  0
 29  6  1  0
 17  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
M  END

  Mrv1533004231514422D          

 29 33  0  0  0  0            999 V2000
    1.4852    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    0.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -2.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -3.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594   -4.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715   -4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -4.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230   -4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  3 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242221

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2C(=C1)C1=C(CN3CCCC3C1)C1=CC(OC)=C(OC)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h9-12,14H,5-8,13H2,1-4H3

> <INCHI_KEY>
SSEUDFYBEOIWGF-UHFFFAOYSA-N

> <FORMULA>
C24H27NO4

> <MOLECULAR_WEIGHT>
393.483

> <EXACT_MASS>
393.194008353

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.860682621923274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,10,11-tetramethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2,4,6,8,10,12-heptaene

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.7683640766666664

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.466079094948377

> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004

> <JCHEM_REFRACTIVITY>
113.87469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tylophorine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242221
     RDKit          3D
(-)-Tylophorine
 56 60  0  0  0  0  0  0  0  0999 V2000
   -2.5092   -4.9538    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -3.7465    0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -2.5298    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -2.3946    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -1.1621    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -1.0589    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    0.1427    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    1.2533   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    2.5101   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    3.6494   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    4.9084   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    5.0122   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280    3.5353   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    4.6861   -0.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    4.6015   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    2.2918   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    1.1813   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566   -0.0488    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -0.1648    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -1.4073    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877   -1.5198    0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6157   -0.4027    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.2690    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -0.8713    0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385   -0.9391   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -1.8997   -1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096   -2.9259   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -2.1312    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -2.2726    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519   -5.8277    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210   -5.0132    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -5.1031    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -3.2618    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    2.5916   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    6.0787   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    4.6027   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    4.4878    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    4.0207   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    5.6484   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396    4.0931    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    2.3284   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    0.6625    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436    0.4224    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6679   -0.6720    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249    0.0147   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543    0.7320   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    1.0492    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -1.3958   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    0.0582   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -1.3653   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148   -2.3199   -2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -3.2922   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -3.7421   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   -2.6556    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -3.0011   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -2.7528    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20  3  1  0
 28 24  1  0
 18  5  1  0
 29  6  1  0
 17  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       2.772   1.628   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.288   1.357   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      11.399  -2.624   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.897  -4.708   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.420  -6.156   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.428  -7.334   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.951  -8.782   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.467  -9.053   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.912  -7.062   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.919  -8.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.403  -7.969   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.388  -5.614   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.381  -4.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.303  -0.998   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.780   0.451   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    6   15                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   15   25                                                  
CONECT   25   24    5   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26    3   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0242221
HETATM    1  C1  UNL     1      -2.509  -4.954   0.881  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.222  -3.746   0.724  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.623  -2.530   0.542  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.256  -2.395   0.497  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.651  -1.162   0.312  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.724  -1.059   0.271  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.340   0.143   0.091  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.541   1.253  -0.051  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.093   2.510  -0.238  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.338   3.649  -0.384  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.927   4.908  -0.572  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.330   5.012  -0.613  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.028   3.535  -0.342  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.773   4.686  -0.490  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.204   4.602  -0.451  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.637   2.292  -0.155  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.854   1.181  -0.014  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.457  -0.049   0.171  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.830  -0.165   0.213  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.406  -1.407   0.399  1.00  0.00           C  
HETATM   21  O4  UNL     1      -4.788  -1.520   0.441  1.00  0.00           O  
HETATM   22  C18 UNL     1      -5.616  -0.403   0.299  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.780   0.269   0.045  1.00  0.00           C  
HETATM   24  N1  UNL     1       3.551  -0.871   0.282  1.00  0.00           N  
HETATM   25  C20 UNL     1       4.739  -0.939  -0.552  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.264  -1.900  -1.636  1.00  0.00           C  
HETATM   27  C22 UNL     1       3.510  -2.926  -0.819  1.00  0.00           C  
HETATM   28  C23 UNL     1       2.978  -2.131   0.371  1.00  0.00           C  
HETATM   29  C24 UNL     1       1.519  -2.273   0.427  1.00  0.00           C  
HETATM   30  H1  UNL     1      -3.152  -5.828   0.614  1.00  0.00           H  
HETATM   31  H2  UNL     1      -1.621  -5.013   0.247  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.180  -5.103   1.939  1.00  0.00           H  
HETATM   33  H4  UNL     1      -0.639  -3.262   0.607  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.166   2.592  -0.270  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.618   6.079  -0.553  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.704   4.603  -1.592  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.827   4.488   0.210  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.517   4.021  -1.328  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.606   5.648  -0.472  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.540   4.093   0.465  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.714   2.328  -0.140  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.517   0.663   0.109  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.344   0.422   0.985  1.00  0.00           H  
HETATM   44  H15 UNL     1      -6.668  -0.672   0.552  1.00  0.00           H  
HETATM   45  H16 UNL     1      -5.625   0.015  -0.729  1.00  0.00           H  
HETATM   46  H17 UNL     1       3.154   0.732  -0.918  1.00  0.00           H  
HETATM   47  H18 UNL     1       3.068   1.049   0.814  1.00  0.00           H  
HETATM   48  H19 UNL     1       5.567  -1.396  -0.006  1.00  0.00           H  
HETATM   49  H20 UNL     1       4.987   0.058  -0.971  1.00  0.00           H  
HETATM   50  H21 UNL     1       3.568  -1.365  -2.326  1.00  0.00           H  
HETATM   51  H22 UNL     1       5.115  -2.320  -2.188  1.00  0.00           H  
HETATM   52  H23 UNL     1       2.661  -3.292  -1.447  1.00  0.00           H  
HETATM   53  H24 UNL     1       4.176  -3.742  -0.540  1.00  0.00           H  
HETATM   54  H25 UNL     1       3.415  -2.656   1.274  1.00  0.00           H  
HETATM   55  H26 UNL     1       1.143  -3.001  -0.352  1.00  0.00           H  
HETATM   56  H27 UNL     1       1.173  -2.753   1.393  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   33
CONECT    5    6    6   18
CONECT    6    7   29
CONECT    7    8    8   23
CONECT    8    9   17
CONECT    9   10   10   34
CONECT   10   11   13
CONECT   11   12
CONECT   12   35   36   37
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   38   39   40
CONECT   16   17   41
CONECT   17   18   18
CONECT   18   19
CONECT   19   20   20   42
CONECT   20   21
CONECT   21   22
CONECT   22   43   44   45
CONECT   23   24   46   47
CONECT   24   25   28
CONECT   25   26   48   49
CONECT   26   27   50   51
CONECT   27   28   52   53
CONECT   28   29   54
CONECT   29   55   56
END

HMDB0242221
     RDKit          3D
(-)-Tylophorine
 56 60  0  0  0  0  0  0  0  0999 V2000
   -2.5092   -4.9538    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -3.7465    0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -2.5298    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -2.3946    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -1.1621    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -1.0589    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    0.1427    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    1.2533   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    2.5101   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    3.6494   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    4.9084   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    5.0122   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280    3.5353   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    4.6861   -0.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037    4.6015   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    2.2918   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    1.1813   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566   -0.0488    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -0.1648    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -1.4073    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877   -1.5198    0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6157   -0.4027    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.2690    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -0.8713    0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385   -0.9391   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -1.8997   -1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096   -2.9259   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -2.1312    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -2.2726    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519   -5.8277    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210   -5.0132    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -5.1031    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -3.2618    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    2.5916   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    6.0787   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    4.6027   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    4.4878    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    4.0207   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    5.6484   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396    4.0931    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    2.3284   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    0.6625    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436    0.4224    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6679   -0.6720    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249    0.0147   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543    0.7320   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    1.0492    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -1.3958   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    0.0582   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -1.3653   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148   -2.3199   -2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -3.2922   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -3.7421   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   -2.6556    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -3.0011   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -2.7528    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 29 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DL-Tylophorine	ChEMBL, HMDB
2,3,6,7-Tetramethoxyphenanthro(9,10:6,7')indolizidine	MeSH, HMDB
Dehydrotylophorine	MeSH, HMDB

Chemical Formula

C₂₄H₂₇NO₄

Average Molecular Weight

393.483

Monoisotopic Molecular Weight

393.194008353

IUPAC Name

4,5,10,11-tetramethoxy-16-azapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁶,²⁰]henicosa-1(14),2,4,6,8,10,12-heptaene

Traditional Name

tylophorine

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(=C1)C1=C(CN3CCCC3C1)C1=CC(OC)=C(OC)C=C21

InChI Identifier

InChI=1S/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h9-12,14H,5-8,13H2,1-4H3

InChI Key

SSEUDFYBEOIWGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthroindolizidines. These are aromatic polycyclic compounds containing the phenanthroindolizidine skeleton, which is structurally characterized by an indolizidine and a phenanthrene, where the indolizidine is fused to the second benzene ring of a phenanthrene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthroindolizidines

Direct Parent

Phenanthroindolizidines

Alternative Parents

Substituents

Phenanthroindolizidine
Naphthalene
Tetrahydroisoquinoline
Indolizidine
Anisole
Alkyl aryl ether
Aralkylamine
N-alkylpyrrolidine
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.1	ALOGPS
logP	3.77	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	8.47	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.16 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.87 m³·mol⁻¹	ChemAxon
Polarizability	44.86 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	231.354	30932474
DeepCCS	[M+Na]+	206.582	30932474
AllCCS	[M+H]+	195.4	32859911
AllCCS	[M+H-H2O]+	192.9	32859911
AllCCS	[M+NH4]+	197.7	32859911
AllCCS	[M+Na]+	198.3	32859911
AllCCS	[M-H]-	197.6	32859911
AllCCS	[M+Na-2H]-	197.5	32859911
AllCCS	[M+HCOO]-	197.6	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Tylophorine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1009000000-4700c79e827761eac8d4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Tylophorine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Tylophorine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Tylophorine 10V, Positive-QTOF	splash10-0006-0009000000-dccac3257825718db11e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Tylophorine 20V, Positive-QTOF	splash10-0006-0009000000-261739ea3dfc26dae437	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Tylophorine 40V, Positive-QTOF	splash10-0bt9-0029000000-2953d1335c4901bb57b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Tylophorine 10V, Negative-QTOF	splash10-0006-0009000000-a1975bb03bf73b8b7880	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Tylophorine 20V, Negative-QTOF	splash10-0006-0009000000-8c315ce55b06723fbf7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Tylophorine 40V, Negative-QTOF	splash10-0uxv-0009000000-2c2a277440212a8fb784	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4266625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5090648

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (-)-Tylophorine (HMDB0242221)

MOL for HMDB0242221 ((-)-Tylophorine)

3D MOL for HMDB0242221 ((-)-Tylophorine)

3D SDF for HMDB0242221 ((-)-Tylophorine)

3D-SDF for HMDB0242221 ((-)-Tylophorine)

PDB for HMDB0242221 ((-)-Tylophorine)

3D PDB for HMDB0242221 ((-)-Tylophorine)

SMILES for HMDB0242221 ((-)-Tylophorine)

INCHI for HMDB0242221 ((-)-Tylophorine)

Structure for HMDB0242221 ((-)-Tylophorine)

3D Structure for HMDB0242221 ((-)-Tylophorine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra