(9beta,10alpha,16alpha)-2,16-Dihydroxy-4,4,9,14-tetramethyl-19-norpregna-1,5-diene-3,11,20-trione
PubChem CID: 70681229
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| Compound Synonyms | 55873-25-1, CHEMBL2017892, DTXSID501126268, (9beta,10alpha,16alpha)-2,16-Dihydroxy-4,4,9,14-tetramethyl-19-norpregna-1,5-diene-3,11,20-trione, (9I(2),10I+/-,16I+/-)-2,16-Dihydroxy-4,4,9,14-tetramethyl-19-norpregna-1,5-diene-3,11,20-trione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | O[C@@H]C[C@@][C@][C@H]5C=O)C)))C)CC=O)[C@@][C@H]6CC=C[C@H]6C=CC=O)C6C)C)))O))))))))C)))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 |
| Classyfire Subclass | Oxosteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8S,9R,10R,13R,14S,16R,17R)-17-acetyl-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H32O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YDJNVIWFYBBVAK-XDISOHHISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.156 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.888 |
| Synonyms | hexanorcucurbitacin i |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(O)=CC, CC(C)=O, CC=C(C)C, CO |
| Compound Name | (9beta,10alpha,16alpha)-2,16-Dihydroxy-4,4,9,14-tetramethyl-19-norpregna-1,5-diene-3,11,20-trione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 400.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.926693000000001 |
| Inchi | InChI=1S/C24H32O5/c1-12(25)19-16(27)10-22(4)17-8-7-13-14(9-15(26)20(29)21(13,2)3)24(17,6)18(28)11-23(19,22)5/h7,9,14,16-17,19,26-27H,8,10-11H2,1-6H3/t14-,16-,17+,19+,22+,23-,24+/m1/s1 |
| Smiles | CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrullus Colocynthis (Plant) Rel Props:Reference:ISBN:9788172361792 - 3. Outgoing r'ship
FOUND_INto/from Ecballium Elaterium (Plant) Rel Props:Reference:ISBN:9788185042084