Mrv1533004241508162D
25 29 0 0 0 0 999 V2000
5.9039 0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2908 1.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3770 1.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6233 2.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0713 1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7357 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 1.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8338 0.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0713 0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4838 0.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8338 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 -1.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0088 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5963 0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7713 0.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3588 0.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1261 0.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4482 1.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5344 1.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 2.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3908 3.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7713 1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5963 1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0088 0.8818 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 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
2 11 1 0 0 0 0
5 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
17 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
8 25 1 0 0 0 0
15 25 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0259942
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1COC2(C)OC3=C(CC12)C(O)=CC1=C3CC2C(C)COC2(C)O1
> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-10-9-23-20(4)14(10)5-12-16(21)7-17-13(18(12)25-20)6-15-11(2)8-22-19(15,3)24-17/h7,10-11,14-15,21H,5-6,8-9H2,1-4H3
> <INCHI_KEY>
CCNANHBVUNZCKA-UHFFFAOYSA-N
> <FORMULA>
C20H26O5
> <MOLECULAR_WEIGHT>
346.423
> <EXACT_MASS>
346.178023937
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
37.80947811374869
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]icosa-1(13),2(10),11-trien-11-ol
> <ALOGPS_LOGP>
3.14
> <JCHEM_LOGP>
3.6613069543333325
> <ALOGPS_LOGS>
-4.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.016731243374075
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9557904659769147
> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006
> <JCHEM_REFRACTIVITY>
92.9259
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.40e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]icosa-1(13),2(10),11-trien-11-ol
> <JCHEM_VEBER_RULE>
0
$$$$