Strophanthidol
PubChem CID: 258412
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| Compound Synonyms | Strophanthidol, 560-54-3, k-Strophanthidol, K1K9Y2IT7W, EINECS 209-211-4, NSC 87314, NSC-87314, 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, UNII-K1K9Y2IT7W, NSC87314, (3beta,5beta)-3,5,14,19-Tetrahydroxycard-20(22)-enolide, 5beta-Card-20(22)-enolide, 3beta,5,14,19-tetrahydroxy-, 5.beta.-Card-20(22)-enolide, 3.beta.,5,14,19-tetrahydroxy-, 5-beta-CARD-20(22)-ENOLIDE, 3-beta,5,14,19-TETRAHYDROXY-, Card-20(22)-enolide, 3,5,14,19-tetrahydroxy-, (3-beta,5-beta)-, (3.BETA.,5.BETA.)-3,5,14,19-TETRAHYDROXYCARD-20(22)-ENOLIDE, Card-20(22)-enolide, 3,5,14,19-tetrahydroxy-, (3.beta.,5.beta.)-, 3-((3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)-2H-furan-5-one, CHEMBL1628279, SCHEMBL21578405, DTXSID401317315, MFCD00056528, AKOS030503911, NCI60_041931, NS00042339, 5.beta.-Card-20(22)-enolide,5,14,19-tetrahydroxy-, WLN: L E5 B666TJ AVH E1 IQ MQ OQ F- CT5O CUTJ EQ, 5beta-Card-20(22)-enolide, 3beta,5,14,19-tetrahydroxy-(8CI), Card-20(22)-enolide, 3,5,14,19-tetrahydroxy-, (3beta,5beta)-, Card-20(22)-enolide,5,14,19-tetrahydroxy-, (3.beta.,5.beta.)-, Card-20(22)-enolide, 3,5,14,19-tetrahydroxy-, (3-beta,5-beta)-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | OC[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-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 | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H34O6 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZNDMLUUNNNHNKC-HZXDTFASSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8695652173913043 |
| Logs | -2.978 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.002 |
| Synonyms | strophanthidol |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO |
| Compound Name | Strophanthidol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 406.5 |
| 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 | -2.5245178000000013 |
| Inchi | InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)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 Antiaris Toxicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Corchorus Olitorius (Plant) Rel Props:Reference:ISBN:9788172363178 - 3. Outgoing r'ship
FOUND_INto/from Strophanthus Kombe (Plant) Rel Props:Reference:ISBN:9788185042084