beta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-16,21,22,23,28-pentahydroxyolean-12-en-3-yl O-beta-D-glucopyranosyl-(1,2)-O-(beta-D-glucopyranosyl-(1-4))-
PubChem CID: 122361323
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| Compound Synonyms | beta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-16,21,22,23,28-pentahydroxyolean-12-en-3-yl O-beta-D-glucopyranosyl-(1,2)-O-(beta-D-glucopyranosyl-(1-4))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 376.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C(CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOC[C@@H]O[C@@H]C[C@@H]6O))OCOCCO))[C@H]C[C@H]6O))O))O)))))))C=O)O))))OCCCC[C@H][C@@]6C)CO)))CCC[C@@H]6CC=C[C@@]6C)C[C@H]CC6CCC)C)C[C@@H]6O))O)))))CO)))O))))))))C)))))C)))))))))[C@@H]C[C@@H]6O))O))O |
| Heavy Atom Count | 70.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C(OC3CCCCO3)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,4S,6R)-6-[[(4S,4aR,6bS,8R,9R,14aR)-8,9,10-trihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H78O22 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCC(OC5CCCCO5)CC4OC4CCCCO4)CCC3C2C1 |
| Inchi Key | TWYGNCHWUKMUKE-RRVIALJDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | aesculuside b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, COC(C)OC, CO[C@@H](C)OC |
| Compound Name | beta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-16,21,22,23,28-pentahydroxyolean-12-en-3-yl O-beta-D-glucopyranosyl-(1,2)-O-(beta-D-glucopyranosyl-(1-4))- |
| Exact Mass | 1006.5 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1006.5 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1007.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C48H78O22/c1-43(2)13-20-19-7-8-24-44(3)11-10-26(45(4,17-51)23(44)9-12-46(24,5)47(19,6)14-25(53)48(20,18-52)38(62)37(43)61)67-42-35(69-41-32(59)30(57)28(55)22(16-50)66-41)33(60)34(36(70-42)39(63)64)68-40-31(58)29(56)27(54)21(15-49)65-40/h7,20-38,40-42,49-62H,8-18H2,1-6H3,(H,63,64)/t20?,21?,22?,23-,24-,25-,26?,27-,28-,29?,30?,31-,32-,33+,34?,35?,36+,37?,38+,40?,41?,42-,44?,45-,46?,47-,48?/m1/s1 |
| Smiles | C[C@@]12C[C@H](C3([C@H](C(C(CC3C1=CC[C@H]4C2(CC[C@@H]5C4(CCC([C@]5(C)CO)O[C@H]6C([C@H](C([C@H](O6)C(=O)O)OC7[C@@H](C([C@@H](C(O7)CO)O)O)O)O)OC8[C@@H](C([C@@H](C(O8)CO)O)O)O)C)C)(C)C)O)O)CO)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 Aesculus Indica (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362089