(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
PubChem CID: 101927626
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Multiflorane triterpenoids |
| Deep Smiles | Occcccc6O)))CC=C[C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6C[C@@]C)CC6))C=O)O)))))C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38O4 |
| Scaffold Graph Node Bond Level | C1=C2C(CCC3C2CCC2CCCCC23)c2ccccc2C1 |
| Inchi Key | KDZXFNJLFPSWAZ-BRUCSKOJSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 23-nor-6-oxodemethylpristimerol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, cO |
| Compound Name | (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid |
| Exact Mass | 438.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 438.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H38O4/c1-24-8-9-25(2,23(31)32)16-22(24)28(5)13-11-26(3)18-15-20(30)19(29)14-17(18)6-7-21(26)27(28,4)12-10-24/h7,14-15,22,29-30H,6,8-13,16H2,1-5H3,(H,31,32)/t22-,24-,25-,26+,27-,28+/m1/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@@]4(C(=CCC5=CC(=C(C=C54)O)O)[C@]3(CC2)C)C)C)(C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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FOUND_INto/from Kokoona Zeylanica (Plant) Rel Props:Reference:ISBN:9788172362461