(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
PubChem CID: 5317883
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 278.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6)CC5CCC43)C2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCCCCC6C)C))CCCC6CCCC6C)CCC5CO[C@@H]O[C@H]CO[C@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))CO)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 64.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCCO6)CC5CCC43)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H80O17 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCCO6)CC5CCC43)O2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WREQJDVTFWRQRF-FDYDCUPMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9574468085106383 |
| Logs | -3.825 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.952 |
| Synonyms | gypenoside lv |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 916.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 916.54 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 917.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.959768000000006 |
| Inchi | InChI=1S/C47H80O17/c1-23(2)9-8-15-46(7,64-42-39(58)36(55)34(53)28(62-42)21-60-40-37(56)32(51)26(50)20-59-40)25-12-16-44(5)24(25)10-11-30-45(44,6)17-13-29-43(3,4)31(14-18-47(29,30)22-49)63-41-38(57)35(54)33(52)27(19-48)61-41/h9,24-42,48-58H,8,10-22H2,1-7H3/t24?,25?,26-,27-,28-,29?,30?,31?,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,44?,45?,46?,47?/m1/s1 |
| Smiles | CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)C |
| Nring | 7.0 |
| 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:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients