(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl]oxy]oxane-2-carboxylic acid
PubChem CID: 5321411
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 275.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3CCC4C(CCC5C6CCCCC6CCC54)C3C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@H]OCCCC)CO))CCC6)C)CCC=CCC6CC%10))C))C)CCCC6CCC)C)CC6O))))))C)))))))))))))))O[C@@H]C[C@@H]6O))O))C=O)O)))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H]C[C@H]6O)))O |
| Heavy Atom Count | 65.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3CCC4C(CCC5C6CCCCC6CCC54)C3C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1780.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl]oxy]oxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H78O17 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJMLHLQYXMZWTC-DTYDNVFUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9375 |
| Logs | -3.604 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.078 |
| Synonyms | soyasaponin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl]oxy]oxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 926.524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 926.524 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 927.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.098437 |
| Inchi | InChI=1S/C48H78O17/c1-22-26(51)15-27(52)40(60-22)64-37-33(55)32(54)28(20-49)62-42(37)65-38-35(57)34(56)36(39(58)59)63-41(38)61-23-16-44(4,21-50)29-11-12-48(8)30(46(29,6)17-23)10-9-24-25-18-43(2,3)19-31(53)45(25,5)13-14-47(24,48)7/h9,22-23,25-38,40-42,49-57H,10-21H2,1-8H3,(H,58,59)/t22-,23?,25?,26+,27+,28+,29?,30?,31?,32-,33-,34?,35-,36-,37+,38+,40-,41+,42-,44?,45?,46?,47?,48?/m0/s1 |
| Smiles | C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](C([C@H](O[C@H]3OC4CC(C5CCC6(C(C5(C4)C)CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)(C)CO)C(=O)O)O)O)CO)O)O)O)O |
| Nring | 8.0 |
| 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 Glycine Falcata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Glycine Labialis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycine Pentaphylla (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Glycine Soja (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Glycine Tomentella (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776 - 8. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9178523 - 9. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9118450