Uzarigenin
PubChem CID: 92760
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| Compound Synonyms | Uzarigenin, 466-09-1, Urarigenin, Odorigeni, K9ZR7LI283, (3.beta.,5.alpha.)-3,14-Dihydroxycard-20(22)-enolide, Card-20(22)-enolide, 3,14-dihydroxy-, (3.beta.,5.alpha.)-, 4-18-00-01470 (Beilstein Handbook Reference), EINECS 207-373-0, NSC 119993, BRN 0095446, UNII-K9ZR7LI283, 3-beta-14-beta-5-Allo-cardenolid [German], NSC-119993, NSC-277290, 3beta,14-Dihydroxy-5alpha-card-20(22)-enolide, 3-beta-14-beta-5-Allo-cardenolid, 3-beta,14-Dihydroxy-5-alpha-card-20(22)-enolide, ODORIGENIN, ODORIGENIN B, Uzarigenin (Odorigenin), UZARIGENIN [MI], NSC 119993, NSC 277290, Odorigeni, Urarigenin, 5alpha-Card-20(22)-enolide, 3beta,14-dihydroxy-, 5-alpha-Card-20(22)-enolide, 3-beta,14-dihydroxy-, CHEMBL109863, SCHEMBL1152953, XZTUSOXSLKTKJQ-CIXPXFMPSA-N, Card-20(22)-enolide, 3,14-dihydroxy-, (3beta,5alpha)-, DTXSID901017013, HY-N1107, AKOS040762476, FS-9903, FU42614, NCGC00384854-01, 3,14-Dihydroxycard-20(22)-enolide #, 3-.beta.-14-.beta.-5-Allo-cardenolid, CS-0016395, NS00080556, Q27282143, 5.alpha.-Card-20(22)-enolide, 3.beta.,14-dihydroxy-, NCGC00384854-01_C23H34O4_Card-20(22)-enolide, 3,14-dihydroxy-, (3beta,5alpha)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | Q16236, P84022, O75496, Q99700, P43220, Q9NUW8, Q06710, O75874, n.a. |
| Iupac Name | 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT1283 |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H34O4 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XZTUSOXSLKTKJQ-CIXPXFMPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8695652173913043 |
| Logs | -4.399 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.631 |
| Synonyms | uzarigenin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO |
| Compound Name | Uzarigenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 374.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.759230200000001 |
| Inchi | InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17+,18-,19+,21-,22+,23-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O |
| Nring | 5.0 |
| 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 Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Calotropis Gigantea (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Reference:ISBN:9788172361150 - 5. Outgoing r'ship
FOUND_INto/from Cascabela Thevetia (Plant) Rel Props:Reference:ISBN:9788172363093 - 6. Outgoing r'ship
FOUND_INto/from Cryptotaenia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19319871 - 9. Outgoing r'ship
FOUND_INto/from Pergularia Daemia (Plant) Rel Props:Reference:ISBN:9788190595216 - 10. Outgoing r'ship
FOUND_INto/from Rhododendron Farrerae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all