CID 101326885
PubChem CID: 101326885
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| Compound Synonyms | Perulactone B, CHEBI:175790, (3R,4S)-4-[(2R,3S)-3-[(8R,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2,3-dihydroxybutyl]-3-methyloxolan-2-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CCCC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | O=COC[C@H][C@H]5C))C[C@H][C@@][C@]O)CC[C@@][C@]5C)CCC[C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))O)))))O)C))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(CCCC2CCC3C2CCC2C3CCC3CCCC(O)C32)CO1 |
| Classyfire Subclass | Bile acids, alcohols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R,4S)-4-[(2R,3S)-3-[(8R,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2,3-dihydroxybutyl]-3-methyloxolan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H40O7 |
| Scaffold Graph Node Bond Level | O=C1CC(CCCC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)CO1 |
| Inchi Key | GRNQXNIWEPWACV-TWHOXUROSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | perulactone b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CC=CC(C)=O, CO, COC(C)=O |
| Compound Name | CID 101326885 |
| Exact Mass | 488.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 488.6 |
| 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 |
| Inchi | InChI=1S/C28H40O7/c1-16-17(15-35-23(16)31)14-22(30)26(4,32)28(34)13-12-27(33)20-9-8-18-6-5-7-21(29)25(18,3)19(20)10-11-24(27,28)2/h5,7-8,16-17,19-20,22,30,32-34H,6,9-15H2,1-4H3/t16-,17-,19?,20-,22-,24+,25+,26+,27-,28+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](COC1=O)C[C@H]([C@@](C)([C@@]2(CC[C@@]3([C@@]2(CCC4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Peruviana (Plant) Rel Props:Reference:ISBN:9788185042114