Evomonoside
PubChem CID: 12308635
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Evomonoside, 508-93-0, Evomonosid, Digitoxigenin rhamnoside, Digitoxigenin 3-rhamnoside, digitoxigenin alpha-L-rhamnoside, CHEBI:71000, 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, 3beta-(alpha-L-rhamnopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide, 3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide, 3-((3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one, Digitoxigenin a-L-rhamnoside, Digitoxigenin I+--L-rhamnoside, CHEMBL1651648, DTXSID501318097, ME16724, NS00043499, Q27139243, 3b-(a-L-Rhamnopyranosyloxy)-14-hydroxy-5b-card-20(22)-enolide, (3b,5b)-3-[(6-Deoxy-a-L-mannopyranosyl)oxy]-14-hydroxycard-20(22)-enolide, Digitoxigenin 3-rhamnoside, Digitoxigenin rhamnoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| 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)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))))))))O |
| Heavy Atom Count | 37.0 |
| 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 | 952.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | P54710, n.a. |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H44O8 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Inchi Key | WQMLFJWIKARBFW-BKKMTDGVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | evomonoside |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, CO[C@@H](C)OC |
| Compound Name | Evomonoside |
| Exact Mass | 520.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 520.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3/t15-,17+,18-,19+,20-,21+,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](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O |
| 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:Reference:ISBN:9788172360481; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Carissa Spinarum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Descurainia Sophia (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/7617779