Brandioside
PubChem CID: 6444015
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Brandioside, 133393-81-4, [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, (beta-(3',4'-Dihydroxyphenyl)ethyl)-(2-O-acetyl)-(3,6-O-di-alpha-L-rhamnopyransoyl)-(4-O-caffeoyl)-beta-D-glucopyranoside, 2'-O-Acetylpoliumoside, beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-, 2-acetate 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-, (2S,3S,4S,5R,6S)-5-(Acetyloxy)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy)-4-(((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid, (2S,3S,4S,5R,6S)-5-(Acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy}-4-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid, MEGxp0_001016, ACon1_001129, NCGC00169649-01, beta--D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-, 2-acetate 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 310.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1C(CCC2CCCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives, Phenylethanoids |
| Deep Smiles | O=COCCCOCOCC)CCC6O))O))O)))))))OCCC6OCOCC)CCC6O))O))O)))))))OC=O)C))))OCCcccccc6)O))O)))))))))))))/C=C/cccccc6)O))O |
| Heavy Atom Count | 57.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1C(COC2CCCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H48O20 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1C(COC2CCCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1 |
| Inchi Key | RIHCCESRYIALPG-RMKNXTFCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | 2'-o-acetyl poliumoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, COC(C)OC, c/C=C/C(=O)OC, cO |
| Compound Name | Brandioside |
| Exact Mass | 812.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 812.274 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 812.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H48O20/c1-15-26(44)28(46)30(48)35(52-15)51-14-24-32(56-25(43)9-6-18-4-7-20(39)22(41)12-18)33(57-36-31(49)29(47)27(45)16(2)53-36)34(54-17(3)38)37(55-24)50-11-10-19-5-8-21(40)23(42)13-19/h4-9,12-13,15-16,24,26-37,39-42,44-49H,10-11,14H2,1-3H3/b9-6+ |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)OC(=O)C)OC4C(C(C(C(O4)C)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Orobanche Aegyptiaca (Plant) Rel Props:Reference:ISBN:9788172362461