17-epi-17-Hydroxyazadiradione
PubChem CID: 52951894
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| Compound Synonyms | 17-epi-17-Hydroxyazadiradione, CHEBI:67288, CHEMBL1774393, DTXSID801109845, Q27135747, (5alpha,7alpha,13alpha,17alpha)-17-(furan-3-yl)-17-hydroxy-4,4,8-trimethyl-3,16-dioxoandrosta-1,14-dien-7-yl acetate, (5I+/-,7I+/-,13I+/-)-7-(Acetyloxy)-21,23-epoxy-17-hydroxy-4,4,8-trimethyl-24-norchola-1,14,20,22-tetraene-3,16-dione, 160669-70-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C3CC(C)C2C2CCCC2)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC=O)[C@][C@@]5CC9))C))O)cccoc5)))))))))))C)C=CC=O)C6C)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C3CC(O)C2C2CCOC2)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(5R,7R,8R,9R,10R,13R,17R)-17-(furan-3-yl)-17-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-5,6,7,9,11,12-hexahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H34O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C4=CC(=O)C(c5ccoc5)C4CCC32)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QXKHBVSTPRHRQV-CMBOGFGBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6071428571428571 |
| Logs | -4.636 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.095 |
| Synonyms | 17 epi hydroxyazadiradione |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=CC, CC(=O)OC, CC1=CC(=O)CC1, CO, coc |
| Compound Name | 17-epi-17-Hydroxyazadiradione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 466.6 |
| 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 | -5.087982329411765 |
| Inchi | InChI=1S/C28H34O6/c1-16(29)34-23-14-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,23)6)13-22(31)28(26,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3/t18-,19+,23-,25-,26-,27-,28-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@@]([C@@]4(CC3)C)(C5=COC=C5)O)C)C |
| Nring | 5.0 |
| 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 Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all