Gymnemasaponin V
PubChem CID: 6918768
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| Compound Synonyms | Gymnemasaponin V |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 398.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CCC3CCCC4C3CCC3C4CCC4C3CCC3(CCC5CCCC(CCC6CCCCC6)C5)CCCCC43)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))O)))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 78.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OCC3CCCC4C3CCC3C4CCC4C3CCC3(COC5CCCC(COC6CCCCO6)O5)CCCCC43)O2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2090.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C54H90O24 |
| Scaffold Graph Node Bond Level | C1=C2C(CCC3(COC4CCCC(COC5CCCCO5)O4)CCCCC23)C2CCC3C(COC4CCCC(COC5CCCCO5)O4)CCCC3C2C1 |
| Inchi Key | ZKKKIUVBHPIEJA-IZIWIENTSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | gymnema saponinv, gymnemasaponin v, gymnemasaponin-v |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Gymnemasaponin V |
| Exact Mass | 1122.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1122.58 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1123.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C54H90O24/c1-49(2)13-14-54(22-74-48-44(70)40(66)36(62)28(78-48)20-72-46-42(68)38(64)34(60)26(18-56)76-46)24(15-49)23-7-8-30-50(3)11-10-31(57)51(4,29(50)9-12-52(30,5)53(23,6)16-32(54)58)21-73-47-43(69)39(65)35(61)27(77-47)19-71-45-41(67)37(63)33(59)25(17-55)75-45/h7,24-48,55-70H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,50-,51-,52+,53+,54+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gymnema Sylvestre (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279