6-[8-(2-Carboxyethyl)-4a,8-dimethyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid
PubChem CID: 131846144
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C1CC1CCCCC12 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | OC=O)CCCC)CCCCC6=CCC5C)CCCC6=C))CCCC=CC=O)O))C)))))C))))))))))))C=C)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2C1CC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[8-(2-carboxyethyl)-4a,8-dimethyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O4 |
| Scaffold Graph Node Bond Level | C=C1CCCC2C1C=C1CCCCC12 |
| Inchi Key | GXLUGCOZQDLXAJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | seconeokadsuranic acid a |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC=C(C)C, CC=C(C)C(=O)O |
| Compound Name | 6-[8-(2-Carboxyethyl)-4a,8-dimethyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid |
| Exact Mass | 468.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 468.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H44O4/c1-18(2)23-11-12-24-26(29(23,6)16-14-27(31)32)17-25-21(5)22(13-15-30(24,25)7)19(3)9-8-10-20(4)28(33)34/h10,17,19,22-25H,1,5,8-9,11-16H2,2-4,6-7H3,(H,31,32)(H,33,34) |
| Smiles | CC(CCC=C(C)C(=O)O)C1CCC2(C3CCC(C(C3=CC2C1=C)(C)CCC(=O)O)C(=C)C)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 Kadsura Heteroclita (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145