Deutzicoside A
PubChem CID: 132077
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| Compound Synonyms | Deutzicoside A, 137551-41-8, (4aR,5R,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, Echinocystic acid-3-O-(arabinopyranosyl(1-4))-arabinopyranoside, DTXSID70929830, 16-Hydroxy-3-[(4-O-pentopyranosylpentopyranosyl)oxy]olean-12-en-28-oic acid, Olean-12-en-28-oic acid, 3-((4-O-alpha-L-arabinopyranosyl-alpha-L-arabinopyranosyl)oxy)-16-hydroxy-, (3beta,16alpha)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O[C@H][C@H]CO[C@H][C@@H]6O))O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@@H]6CCC)C)CC6)))))C=O)O)))O))))))))C)))))C)))))))))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)OC2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (4aR,5R,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H64O12 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCC(OC5CCCCO5)CO4)CCC3C2C1 |
| Inchi Key | DFBQUTBOVLBEHN-OOLIYSFKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | deutzicoside a |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, CO[C@H](C)OC |
| Compound Name | Deutzicoside A |
| Exact Mass | 736.44 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.44 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 736.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H64O12/c1-35(2)14-15-40(34(47)48)21(16-35)20-8-9-25-37(5)12-11-27(36(3,4)24(37)10-13-38(25,6)39(20,7)17-26(40)42)52-33-31(46)29(44)23(19-50-33)51-32-30(45)28(43)22(41)18-49-32/h8,21-33,41-46H,9-19H2,1-7H3,(H,47,48)/t21-,22+,23+,24?,25-,26-,27+,28+,29+,30-,31-,32+,33+,37+,38-,39-,40-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@H](CO7)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 Deutzia Compacta (Plant) Rel Props:Reference:ISBN:9788185042145