Card-20(22)-enolide, 3-((6-deoxy-beta-D-allopyranosyl)oxy)-5,14-dihydroxy-, (3-beta,5-beta)-
PubChem CID: 19880
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| Compound Synonyms | Peripalloside, (3-beta,5-beta)-3-((6-Deoxy-beta-D-allopyranosyl)oxy)-5,14-dihydroxycard-20(22)-enolide, Card-20(22)-enolide, 3-((6-deoxy-beta-D-allopyranosyl)oxy)-5,14-dihydroxy-, (3-beta,5-beta)-, 3981-14-4, DTXSID00960372, 3-[(6-Deoxyhexopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O=COCC=C5)[C@H]CC[C@][C@]5C)CCCC6CC[C@][C@]6C)CC[C@@H]C6)O[C@@H]OCC)[C@H]CC6O))O))O))))))))))O)))))))))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H44O9 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAWRNCRYFFPACC-DETBBISXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.896551724137931 |
| Logs | -3.155 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.52 |
| Synonyms | peripalloside |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, CO[C@H](C)OC |
| Compound Name | Card-20(22)-enolide, 3-((6-deoxy-beta-D-allopyranosyl)oxy)-5,14-dihydroxy-, (3-beta,5-beta)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 536.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.000804400000003 |
| Inchi | InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15?,17-,18+,19?,20?,22+,23?,24?,25-,26+,27+,28-,29-/m0/s1 |
| Smiles | CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)O)O |
| Nring | 6.0 |
| 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 Antiaris Toxicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Convallaria Majalis (Plant) Rel Props:Reference:ISBN:9788172362133