Sominone
PubChem CID: 44249449
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| Compound Synonyms | Sominone, 98569-64-3, Ergosta-5,24-dien-26-oic acid, 1,3,22,27-tetrahydroxy-, delta-lactone, (1alpha,3beta,22R)-, (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one, CHEMBL3234470, SCHEMBL13429030, DTXSID501135423, HY-N10889, DA-57998, CS-0637346, Sominone, (1a,3ss,22R)-1,3,22,27-Tetrahydroxyergosta-5,24-dien-26-oic Acid d-Lactone, , Ergosta-5,24-dien-26-oic acid, 1,3,22,27-tetrahydroxy-, I -lactone, (1I+/-,3I(2),22R)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)[C@@H]O)C[C@@H]C6)O)))))))))))))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC2C4CCCCC4CCC23)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H42O5 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CCC3C2CCC2C4CCCCC4=CCC23)O1 |
| Inchi Key | FYYIHVSEGVWNCF-RMDUJBCISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1α,3β,27-trihydroxy-22r-with a-5,24-dienolide (sominone), sominone |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C)C(=O)OCC1, CC=C(C)C, CO |
| Compound Name | Sominone |
| Exact Mass | 458.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 458.6 |
| 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/C28H42O5/c1-15-11-24(33-26(32)20(15)14-29)16(2)21-7-8-22-19-6-5-17-12-18(30)13-25(31)28(17,4)23(19)9-10-27(21,22)3/h5,16,18-19,21-25,29-31H,6-14H2,1-4H3/t16-,18+,19-,21+,22-,23-,24+,25-,27+,28-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O)O)C)C)CO |
| 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 Withania Somnifera (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042145