(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID: 13889301
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| Compound Synonyms | CHEMBL3794280 |
|---|---|
| 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@][C@@H]CC=C)CO)C)C))))O))O)C))))))C |
| Heavy Atom Count | 35.0 |
| 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 | 942.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H44O7 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCC3CCC2C2CCCCC12 |
| Inchi Key | XTSYLJLNVWBIFH-IJYGRGDZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 24(28)-dehydromakisterone, 24(28)-dehydromakisterone a |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=CC(C)=O, CO |
| Compound Name | (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Exact Mass | 492.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 492.6 |
| 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/C28H44O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,16,18,20-23,30-35H,1,7-11,13-14H2,2-6H3/t16-,18-,20+,21-,22-,23+,25+,26+,27+,28+/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)([C@@H](CC(=C)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 Diploclisia Glaucescens (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279