Cymarine
PubChem CID: 441853
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| Compound Synonyms | CYMARIN, 508-77-0, K-Strophanthin-alpha, Cymarine, Stropheantin K, Strofantidina cimaroside, Strophanthidin-D-cymarosid, Cymarin (VAN), UNII-UK3LS8435E, Alvonal MR, WV 90043a, Strofantidina cimaroside [Italian], NSC 7522, Strophanthidin-D-cymarosid [German], EINECS 208-087-9, BRN 0101370, CHEBI:4037, UK3LS8435E, CYMARIN [MI], CYMARIN [MART.], CYMARIN [WHO-DD], 5-18-05-00129 (Beilstein Handbook Reference), Cimarin, MEGxp0_001730, CHEMBL1075788, Strophanthidin 3-O-beta-D-cymaroside, 5-beta-Card-20(22)-enolide, 3-beta-(beta-D-cymarosyloxy)-5,14-dihydroxy-19-oxo-, Card-20(22)-enolide, 3-((2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-, k-Strophanthin-.alpha., CYMARIN (MART.), Strophantin K, Tsimarin, Zimarin, h Strophanthin, h-Strophanthin, NSC-7522, (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-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, 3.BETA.-((2,6-DIDEOXY-3-O-METHYL-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-5,14-DIHYDROXY-19-OXO-5.BETA.,14.BETA.-CARD-20(22)-ENOLIDE, k Strophanthin alpha, (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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, AC1L9BRZ, (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-((2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-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, B 652272K044, Cymarin (VAN) (8CI), SCHEMBL641739, Cymarin, >=96% (HPLC), STOCK1N-53317, ACon0_000820, ACon1_001275, DTXSID20871714, 5.beta.,17.alpha.-Card-20(22)enolide, 3.beta.,5,14-trihydroxy-19-oxo-, 3-cymaroside, 5.beta.-Card-20(22)-enolide, 3.beta.-(.beta.-D-cymarosyloxy)-5,14-dihydroxy-19-oxo-, XQCGNURMLWFQJR-ZNDDOCHDSA-N, 3.beta.-[(2,6-Dideoxy-3-O-methyl-.beta.-d-ribopyranosyl)oxy]-5.beta.,14-dihydroxy-19-oxocard-20(22)-enolide, BDBM50255121, MFCD00003669, AKOS030503859, DB13240, SMP1_000086, NCGC00169509-01, NCGC00169509-02, DA-62603, FC156960, HY-111934, CS-0094132, C08859, AO-774/41465371, Q5199357, BRD-K08486545-001-01-8, 5beta,17alpha-Card-20(22)enolide, 3beta,5,14-trihydroxy-19-oxo-, 3-cymaroside, 5beta-Card-20(22)-enolide, 3beta-(beta-D-cymarosyloxy)-5,14-dihydroxy-19-oxo-, (3S,5S,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-((2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yloxy)-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde, 208-087-9, 3BETA-((2,6-DIDEOXY-3-O-METHYL-BETA-D-RIBO-HEXOPYRANOSYL)OXY)-5,14-DIHYDROXY-19-OXO-5BETA,14BETA-CARD-20(22)-ENOLIDE, 3beta-((2,6-Dideoxy-3-O-methyl-beta-d-ribopyranosyl)oxy)-5beta,14-dihydroxy-19-oxocard-20(22)-enolide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | CO[C@H]C[C@H]O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C=O)))))))O[C@@H][C@H]6O))C |
| 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 | 1030.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | P07340 |
| Iupac Name | (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O9 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQCGNURMLWFQJR-ZNDDOCHDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.618 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.806 |
| Synonyms | cymarin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CC=O, CO, COC, C[C@H](OC)OC |
| Compound Name | Cymarine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 548.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3149726000000026 |
| Inchi | InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[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)OC)O |
| Nring | 6.0 |
| 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:9788172360481; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Adonis Annua (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Adonis Chrysocyathus (Plant) Rel Props:Reference:ISBN:9788185042053 - 4. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Reference:ISBN:9788185042053 - 5. Outgoing r'ship
FOUND_INto/from Apocynum Androsaemifolium (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Apocynum Cannabinum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Apocynum Venetum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Castilla Elastica (Plant) Rel Props:Reference:ISBN:9788172360481 - 9. Outgoing r'ship
FOUND_INto/from Strophanthus Kombe (Plant) Rel Props:Reference:ISBN:9788185042053