Kuraridinol
PubChem CID: 5318880
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| Compound Synonyms | Kuraridinol, (E)-1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one, CHEBI:81094, (2E)-1-{2,4-dihydroxy-3-[5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl]-6-methoxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one, (2E)-1-(2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl)-6-methoxyphenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-one, (E)-1-(2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-one, YXLKVASXUULQJH-VQHVLOKHSA-N, LMPK12120283, 52482-98-1, C17445, Q27155050 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccO)ccc6C=O)/C=C/cccccc6O)))O)))))))))O))CCC=C)C))CCCO)C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32O7 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXLKVASXUULQJH-VQHVLOKHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3461538461538461 |
| Logs | -4.035 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.132 |
| Synonyms | kuraridinol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO, c/C=C/C(c)=O, cO, cOC |
| Compound Name | Kuraridinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 456.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.56820790909091 |
| Inchi | InChI=1S/C26H32O7/c1-15(2)17(10-11-26(3,4)32)12-19-22(30)14-23(33-5)24(25(19)31)20(28)9-7-16-6-8-18(27)13-21(16)29/h6-9,13-14,17,27,29-32H,1,10-12H2,2-5H3/b9-7+ |
| Smiles | CC(=C)C(CCC(C)(C)O)CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15283458 - 2. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all