(4aS,6bR,10R,11R,12aR,14aS)-10-hydroxy-11-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 469168
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| Compound Synonyms | NSC692259, (4aS,6bR,10R,11R,12aR,14aS)-10-hydroxy-11-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid, 4a(2H)-Picenecarboxylic acid, 1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-10-hydroxy-11-[(4-hydroxybenzoyl)oxy]-2,2,6b,9,9,12a,14a-heptamethyl-, (4aS,6bR,10R,11R,12aR,14aS)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1)C1CCCCC1 |
| Np Classifier Class | Taraxerane triterpenoids |
| Deep Smiles | Occcccc6))C=O)O[C@@H]C[C@@]C)CC[C@H]6O))C)C))CC[C@@]C6CC[C@@]C6=CC[C@@]C6CCC)C)CC6)))))C=O)O))))))C)))))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1)C1CCCCC1 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4aS,6bR,10R,11R,12aR,14aS)-10-hydroxy-11-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H52O6 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2CCC3C4=CCC5CCCCC5C4CCC3C2C1)c1ccccc1 |
| Inchi Key | QNPDXTIZTMEDPN-ODHVOXSDSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | triterpene ester |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, cC(=O)OC, cO |
| Compound Name | (4aS,6bR,10R,11R,12aR,14aS)-10-hydroxy-11-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid |
| Exact Mass | 592.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 592.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H52O6/c1-32(2)18-19-37(31(41)42)17-14-26-34(5)15-12-25-33(3,4)29(39)24(43-30(40)22-8-10-23(38)11-9-22)20-36(25,7)27(34)13-16-35(26,6)28(37)21-32/h8-11,14,24-25,27-29,38-39H,12-13,15-21H2,1-7H3,(H,41,42)/t24-,25?,27?,28?,29+,34+,35-,36+,37-/m1/s1 |
| Smiles | C[C@@]12CCC3[C@@](C1CC[C@@]4(C2=CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)OC(=O)C6=CC=C(C=C6)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 Careya Arborea (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:ISBN:9788172362300 - 3. Outgoing r'ship
FOUND_INto/from Iris Germanica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12234575 - 4. Outgoing r'ship
FOUND_INto/from Myrsine Africana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/7561897