Corchoriside B
PubChem CID: 118705174
Connections displayed (default: 10).
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| Compound Synonyms | Corchoriside B, Corchorosid B, Corchorosid B [German], 35536-76-6, Carda-5,20(22)-dienolide, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-14-hydroxy-, (3-beta)- |
|---|---|
| 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[C@]6C)CC[C@@H]C6)O[C@H]OCC)[C@@H]CC6O))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 | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H42O8 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4=CCC23)CO1 |
| Inchi Key | VEESGYSTEQKVJL-KVKKDTSVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | corchoroside b, corchoroside-b |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Corchoriside B |
| Exact Mass | 518.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 518.6 |
| 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 |
| Inchi | InChI=1S/C29H42O8/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/h4,12,15,18-21,23-26,31-34H,5-11,13-14H2,1-3H3/t15?,18-,19+,20-,21+,23-,24?,25?,26+,27-,28+,29-/m0/s1 |
| Smiles | CC1[C@@H](C(C([C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC=C3C2)O)C6=CC(=O)OC6)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 Corchorus Capsularis (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Corchorus Olitorius (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Corchorus Trilocularis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084