Hirsutidin 3-O-(6-O-p-coumaroyl)glucoside
PubChem CID: 44257022
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| Compound Synonyms | Hirsutidin 3-O-(6-O-p-coumaroyl)glucoside, LMPK12010419 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CC2CC3CCCCC3CC2C2CCCCC2)C1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | COcccO)ccc6)[o+]ccc6)O[C@@H]OCCOC=O)/C=C/cccccc6))O))))))))))[C@H][C@@H]C6O))O))O)))))))cccOC))ccc6)OC)))O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCC(OC2CC3CCCCC3OC2C2CCCCC2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H33O14+ |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3ccccc3[o+]c2-c2ccccc2)O1 |
| Inchi Key | ANJACDQGGDOPEE-XZBPFJBUSA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | hirsutidin 3-o-(6-o-p-coumaroyl)glucoside |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c/C=C/C(=O)OC, cO, cOC, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Hirsutidin 3-O-(6-O-p-coumaroyl)glucoside |
| Exact Mass | 653.187 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 653.187 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 653.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H32O14/c1-41-19-12-21(35)20-14-25(32(45-22(20)13-19)17-10-23(42-2)28(37)24(11-17)43-3)46-33-31(40)30(39)29(38)26(47-33)15-44-27(36)9-6-16-4-7-18(34)8-5-16/h4-14,26,29-31,33,38-40H,15H2,1-3H3,(H2-,34,35,36,37)/p+1/t26?,29-,30+,31?,33-/m1/s1 |
| Smiles | COC1=CC(=C2C=C(C(=[O+]C2=C1)C3=CC(=C(C(=C3)OC)O)OC)O[C@H]4C([C@H]([C@@H](C(O4)COC(=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 | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075