Strophanthidin
PubChem CID: 6185
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | strophanthidin, Convallatoxigenin, 66-28-4, Strophanthidine, Corchsularin, k-Strophanthidin, Corchorgenin, Erysimupicrone, Corchorin, Corchoside A aglycon, Strophanthidin K, Erysimupikron, Apocymarin, Apocynamarin, k-Strophanthidine, Cymarigenin, Cynotoxin, 5beta-Hydroxy-19-oxodigitoxigenin, Antibiotic XS-89, NSC-86078, Strophantidine, CHEBI:38178, 3beta,5,14-Trihydroxy-19-oxo-5beta-card-20(22)-enolide, XS-89, 5-beta-Hydroxy-19-oxodigitoxigenin, EINECS 200-626-6, NSC 86078, BRN 0097859, (3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde, STROPHANTHIN-K, W5O632DN33, NSC86078, STROPHANTHIDIN [MI], MLS002153969, 3-beta,5,14-Trioxy-19-oxo-digen-(20:22)-olid [German], STROPHANTHIN-K [WHO-DD], 19-Oxo-cardogenen-(20:22)-triol-(3-beta,5,14) [German], 3-beta,5,14-Trihydroxy-19-oxo-5-beta-card-20(22)-enolide, 3-beta,5,14-Trioxy-19-oxo-carden-(20:22)-olid [German], (3beta,5beta)-3,5,14-Trihydroxy-19-oxocard-20(22)-enolide, DTXSID00903966, Card-20(22)-enolide, 3,5,14-trihydroxy-19-oxo-, (3beta,5beta)-, 5-18-05-00126 (Beilstein Handbook Reference), 3-beta,5,14-Trioxy-19-oxo-carden-(20:22)-olid, 3-beta,5,14-Trioxy-19-oxo-digen-(20:22)-olid, 5.beta.-Hydroxy-19-oxodigitoxigenin, 19-OXO-CARDOGENEN-(20:22)-TRIOL-(3-beta,5,14), 5beta-Card-20(22)-enolide, 3beta,5,14-trihydroxy-19-oxo-, (3.beta.,5.beta.)-3,5,14-Trihydroxy-19-oxocard-20(22)-enolide, 5-beta-CARD-20(22)-ENOLIDE, 3-beta,5,14-TRIHYDROXY-19-OXO-, Card-20(22)-enolide, 3,5,14-trihydroxy-19-oxo-, (3-beta,5-beta)-, Cymarigenen, 3beta,5,14-Trihydroxy-19-oxo-5beta,20(22)-cardenolide, CARD-20(22)-ENOLIDE, 3,5,14-TRIHYDROXY-19-OXO-, 5.beta.-Card-20(22)-enolide, 3.beta.,5,14-trihydroxy-19-oxo-, UNII-W5O632DN33, (3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde, Prestwick_117, kappa-Strophanthidine, MFCD00046266, Corchoside A, aglycon, Prestwick0_000710, Prestwick1_000710, Prestwick2_000710, Prestwick3_000710, Strophanthidin (Standard), 19-Oxo-cardogenen-(20:22)-triol-(3-.beta.,5,14), 3-.beta.,5,14-Trioxy-19-oxo-carden-(20:22)-olid, 3-.beta.,5,14-Trioxy-19-oxo-digen-(20:22)-olid, BSPBio_000899, SCHEMBL240582, SPBio_002820, 3.beta.,5,14-Trihydroxy-19-oxo-5.beta.-card-20(22)-enolide, BPBio1_000989, CHEMBL111743, Card-20(22)-enolide, 3,5,14-trihydroxy-19-oxo-, (3.beta.,5.beta.)-, ODJLBQGVINUMMR-HZXDTFASSA-N, DTXCID001331905, HMS1570M21, HMS2097M21, HMS2233O14, BDBM50255120, LMST01120005, AKOS024280415, HY-114252R, NCGC00142399-02, (1S,2S,5S,7S,11S,10R,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo(3-2-hydrof uryl))tetracyclo[8.7.0.0<2,7>.0<11,15>]heptadecane-2-carbaldehyde, 1397-98-4, NCI60_041903, SMR001233308, HY-114252, CS-0080731, NS00010436, C19988, F82324, SR-01000838893, Q1718068, SR-01000838893-2, BRD-K84595254-001-03-0, BRD-K84595254-001-10-5, 5.beta.-Card-20(22)-enolide,5,14-trihydroxy-19-oxo-, WLN: L E5 B666TJ AVH E1 IQ MQ OQ F- DT5OV EHJ, 3.beta.,14-Trihydroxy-19-oxo-5.beta.-card-20(22)-enolide, 5beta-Card-20(22)-enolide, 3beta,5,14-trihydroxy-19-oxo-(8CI), Card-20(22)-enolide,5,14-trihydroxy-19-oxo-, (3.beta.,5.beta.)-, Card-20(22)-enolide, 3,5,14-trihydroxy-19-oxo-, (3-beta,5-beta)-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O=C[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 | 777.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | Q99814, n.a., Q03164, P51151, O15118, P04637, Q16236, Q96QE3, P83916, P84022, P16473, O75496, Q99700, P43220, P38398, P11308, Q9NUW8, Q06710, O75874, Q9Y6L6, Q9NPD5, P07340 |
| Iupac Name | (3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT537, NPT538, NPT539, NPT1283 |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H32O6 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ODJLBQGVINUMMR-HZXDTFASSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8260869565217391 |
| Logs | -3.073 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.168 |
| Synonyms | corchorin, corchorogenin, corchsularin, strophanthidin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CC=O, CO |
| Compound Name | Strophanthidin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| 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 | -2.619118600000001 |
| Inchi | InChI=1S/C23H32O6/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/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/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)C=O)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 Adonis Aestivalis (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corchorus Capsularis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Corchorus Olitorius (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Crossosoma Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Crotalaria Juncea (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788190115124 - 7. Outgoing r'ship
FOUND_INto/from Descurainia Sophia (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114 - 8. Outgoing r'ship
FOUND_INto/from Erysimum Repandum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 9. Outgoing r'ship
FOUND_INto/from Strophanthus Gratus (Plant) Rel Props:Reference:ISBN:9788185042138