Betulinic acid-3-O-beta-D-maltoside
PubChem CID: 190549
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| Compound Synonyms | Betulinic acid-3-O-beta-D-maltoside, 103482-16-2, SCHEMBL7376340, DTXSID90908445 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)CC2)CC1 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@@H]CC5))C=C)C))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)OC2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H68O13 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)OC2)OC1 |
| Inchi Key | RCIKCFFWTUXAHW-ZGWNUYKPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | betulinic acid-3-o-beta-d-maltoside, betulinic-acid-3-o-maltoside |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Betulinic acid-3-O-beta-D-maltoside |
| Exact Mass | 780.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.466 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 781.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H68O13/c1-20(2)21-10-15-42(37(50)51)17-16-40(6)22(28(21)42)8-9-26-39(5)13-12-27(38(3,4)25(39)11-14-41(26,40)7)54-35-33(49)31(47)34(24(19-44)53-35)55-36-32(48)30(46)29(45)23(18-43)52-36/h21-36,43-49H,1,8-19H2,2-7H3,(H,50,51)/t21-,22+,23+,24+,25-,26+,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,39-,40+,41+,42-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C(=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 Acacia Leucophloea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279