Convallatoxin
PubChem CID: 441852
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| Compound Synonyms | Convallatoxin, 508-75-8, Corglycone, Convallotoxin, Convallaton, Corglykon, Korglykon, Convallaotoxin, Corglycon, Convallatoxoside, Strophanthidin 3-O-alpha-L-rhamnoside, CHEBI:27663, UNII-JY264VIR1Y, Strophanthidin, 3-(6-deoxy-alpha-L-mannopyranoside), JY264VIR1Y, HSDB 3475, Strophanthidin alpha-L-rhamnoside, EINECS 208-086-3, CONVALLATOXIN [MI], NSC 407808, Rhamnoside, strophanthidin-3, alpha-L-, CONVALLATOXIN [WHO-DD], DTXSID90862073, 3beta-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide, 3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide, Mannopyranoside, strophanthidin-3,6-deoxy-, alpha-L-, NSC-407808, (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-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]phenanthrene-10-carbaldehyde, STROPHANTHIDIN .ALPHA.-L-RHAMNOSIDE, Card-20(22)-enolide, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-, korglycon, Degluco-Cheirotoxin, 3beta-(alpha-L-rhamnopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide, 5beta,14beta-Dihydroxy-19-oxo-3beta[(alpha-L-rhamnopyranosyl)oxy]card-20,22-enolide, (3beta,5beta)-3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,14-dihydroxy-19-oxo-card-20(22)-enolide, (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde, CARD-20(22)-ENOLIDE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-5,14-DIHYDROXY-19-OXO-, (3.BETA.,5.BETA.)-, Cheirotoxin, degluco-(7CI), strophanthidin-alpha-L-rhamnoside, 5beta,14beta-Dihydroxy-19-oxo-3beta((alpha-L-rhamnopyranosyl)oxy)card-20,22-enolide, (1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)tetracyclo(8.7.0.02,7.011,15)heptadecane-2-carbaldehyde, (1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde, (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-Dihydroxy-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde, (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-((2R,3R,4R,5R,6S)-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)phenanthrene-10-carbaldehyde, (3beta,5beta)-3-, Convallatoxin (Standard), Convallatoxin, >=65%, SCHEMBL308440, Strophanthidin alphaLrhamnoside, CHEMBL399336, HY-N2453R, HULMNSIAKWANQO-JQKSAQOKSA-N, DTXCID701474958, HY-N2453, Rhamnoside, strophanthidin3, alphaL, BDBM50480587, LMST01120013, AKOS040760350, AC-35137, FC137904, MS-30077, 1ST162606, CS-0022681, NS00005101, Strophanthidin, 3(6deoxyalphaLmannopyranoside), C08858, Mannopyranoside, strophanthidin3,6deoxy, alphaL, Q2996215, 3beta((6DeoxyalphaLmannopyranosyl)oxy)5,14dihydroxy19oxo5betacard20(22)enolide, Card-20(22)-enolide, 3-[(6-deoxyhexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, Card20(22)enolide, 3((6deoxyalphaLmannopyranosyl)oxy)5,14dihydroxy19oxo, (3beta,5beta), (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde, 208-086-3, Card-20(22)-enolide, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-(9CI) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| 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=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[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 39.0 |
| 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 | 1050.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a., Q99814, Q16637, Q9NUW8, Q9Y6L6, Q9NPD5 |
| Iupac Name | (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-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]phenanthrene-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT93 |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H42O10 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HULMNSIAKWANQO-JQKSAQOKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8620689655172413 |
| Logs | -3.229 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.522 |
| Synonyms | convallatoxin, convallotoxin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CC=O, CO, CO[C@@H](C)OC |
| Compound Name | Convallatoxin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 550.6 |
| 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 | -2.6875990000000023 |
| Inchi | InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)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:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Crossosoma Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Saussurea Stella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all