(2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-2,3-dihydroxy-13-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
PubChem CID: 102067274
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]C[C@H][C@@]C=C6[C@@H]CCC)C)CC[C@@]6CC%10))C=O)O))))))))))C)CC[C@@H][C@]6C)C[C@H]O)[C@@H][C@@]6C)C=O)O)))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Hydroxysteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-2,3-dihydroxy-13-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O7 |
| Scaffold Graph Node Bond Level | C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3 |
| Inchi Key | ZRACRHQLAUZTFO-MYLFLSLOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | hydroxysenegin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC(C)=C(C)C, CO |
| Compound Name | (2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-2,3-dihydroxy-13-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid |
| Exact Mass | 518.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 518.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O7/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@@H](C4=C2CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CO)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279