6-(8-Carboxy-2-hydroxy-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID: 12312651
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC(C3CCC4CCC5CCCCC5C4C3)CC12 |
| Np Classifier Class | Totarane diterpenoids |
| Deep Smiles | OC=O)CC)CCCCC6CCcc6cccc6CC)C)))O))cccccc6O))CC)C)))CCCC6C)CCCC6C)C=O)O)))))))))))))))))))))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCC(C3CCC4CCC5CCCCC5C4C3)CC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(8-carboxy-2-hydroxy-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H54O6 |
| Scaffold Graph Node Bond Level | c1cc2c(cc1-c1ccc3c(c1)C1CCCCC1CC3)C1CCCCC1CC2 |
| Inchi Key | ITNCNPITYLLMNG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | macrophyllic acid |
| Esol Class | Insoluble |
| Functional Groups | CC(=O)O, cO |
| Compound Name | 6-(8-Carboxy-2-hydroxy-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Exact Mass | 630.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.392 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 630.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H54O6/c1-21(2)31-23-11-13-29-37(5,15-9-17-39(29,7)35(43)44)27(23)19-25(33(31)41)26-20-28-24(32(22(3)4)34(26)42)12-14-30-38(28,6)16-10-18-40(30,8)36(45)46/h19-22,29-30,41-42H,9-18H2,1-8H3,(H,43,44)(H,45,46) |
| Smiles | CC(C)C1=C(C(=CC2=C1CCC3C2(CCCC3(C)C(=O)O)C)C4=CC5=C(CCC6C5(CCCC6(C)C(=O)O)C)C(=C4O)C(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nageia Wallichiana (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Podocarpus Neriifolius (Plant) Rel Props:Reference:ISBN:9788185042114