Pinnatasterone
PubChem CID: 15214617
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| Compound Synonyms | Pinnatasterone, (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-((2S)-2,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-6-one, (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S)-2,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one, SCHEMBL990967, CHEMBL2071189 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCCC3CCC2C2CCCCC12 |
| Np Classifier Class | Ecdysteroids |
| Deep Smiles | O[C@H]C[C@@]C)[C@@H]C[C@H]6O)))C=O)C=C[C@@H]6CC[C@][C@@]6O)CC[C@@H]5[C@]CCCCO)C)C))O))))O)C))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCCC3CCC2C2CCCCC12 |
| Classyfire Subclass | Bile acids, alcohols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S)-2,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O7 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCC3CCC2C2CCCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUBCOFCCIFBERZ-MRHAYEGBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Rotatable Bond Count | 5.0 |
| Synonyms | pinnatasterone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC(C)=O, CO |
| Compound Name | Pinnatasterone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 480.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7797804000000013 |
| Inchi | InChI=1S/C27H44O7/c1-23(2,32)22(31)8-10-26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-9-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22?,24+,25+,26-,27+/m0/s1 |
| Smiles | C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(CCC(C(C)(C)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Paris Polyphylla (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vitex Pinnata (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145