Vanicoside B
PubChem CID: 10033855
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| Compound Synonyms | Vanicoside B, 155179-21-8, CHEMBL492323, SCHEMBL3366349, DTXSID401317941, HY-N9561, AKOS040763269, CS-0201356, [(2R,3R,4S,5S)-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 304.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CC2(CCC(C)CCC3CCCCC3)CC(CCC(C)CCC3CCCCC3)CC2CC(C)CCC2CCCCC2)C1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COccc/C=C/C=O)OC[C@H]O[C@H]O[C@]COC=O)/C=C/cccccc6))O))))))))))O[C@@H][C@H][C@@H]5OC=O)/C=C/cccccc6))O))))))))))O))COC=O)/C=C/cccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O))))))))))ccc6O |
| Heavy Atom Count | 69.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCC(OC2(COC(O)CCC3CCCCC3)OC(COC(O)CCC3CCCCC3)CC2OC(O)CCC2CCCCC2)O1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1780.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4S,5S)-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C49H48O20 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(OC2(COC(=O)C=Cc3ccccc3)OC(COC(=O)C=Cc3ccccc3)CC2OC(=O)C=Cc2ccccc2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALSDWGAQQGXOHC-PWYSLETCSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2653061224489796 |
| Logs | -3.438 |
| Rotatable Bond Count | 22.0 |
| Logd | 2.724 |
| Synonyms | vanicoside b |
| Esol Class | Poorly soluble |
| Functional Groups | CO, C[C@](C)(OC)O[C@H](C)OC, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | Vanicoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 956.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 956.274 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 956.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 4.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.87768990434783 |
| Inchi | InChI=1S/C49H48O20/c1-62-36-24-31(8-19-35(36)53)12-22-40(55)63-25-37-43(58)45(60)46(61)48(66-37)69-49(27-65-41(56)21-10-29-4-15-33(51)16-5-29)47(67-42(57)23-11-30-6-17-34(52)18-7-30)44(59)38(68-49)26-64-39(54)20-9-28-2-13-32(50)14-3-28/h2-24,37-38,43-48,50-53,58-61H,25-27H2,1H3/b20-9+,21-10+,22-12+,23-11+/t37-,38-,43-,44-,45+,46-,47+,48-,49+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 4.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Persicaria Lapathifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Polygonum Lapathifolium (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Polygonum Perfoliatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10978204