(2E)-1-[3-[(1R,5R,6S)-6-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]-5-(4-hydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-one
PubChem CID: 21637737
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| Compound Synonyms | DTXSID301098809, (2E)-1-[3-[(1R,5R,6S)-6-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]-5-(4-hydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-one, 89803-86-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(C)C2CCCCC2)C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | CC=CCccO)cccc6O))C=O)[C@@H][C@@H]C=CC[C@H]6cccccc6))O)))))))C)))ccO)cccc6O))C=O)/C=C/cccccc6O)))O)))))))))))))))))))))))C |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(O)C2CCCCC2)C1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-1-[3-[(1R,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 8.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H38O9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1cccc(C2C=CCC(c3ccccc3)C2C(=O)c2ccccc2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDCSNUYKXLXPBM-NQPIAKRTSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2 |
| Logs | -2.367 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.493 |
| Synonyms | kuwanon q |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, CC=C(C)C, c/C=C/C(c)=O, cC(C)=O, cO |
| Compound Name | (2E)-1-[3-[(1R,5R,6S)-6-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]-5-(4-hydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)-2-propen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 662.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.85820597959184 |
| Inchi | InChI=1S/C40H38O9/c1-21(2)4-12-27-33(44)16-14-29(38(27)47)40(49)36-30(23-5-9-25(41)10-6-23)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-8-24-7-11-26(42)20-35(24)46/h4-11,13-17,19-20,30-31,36,41-42,44-48H,12,18H2,1-3H3/b15-8+/t30-,31+,36-/m0/s1 |
| Smiles | CC1=C[C@H]([C@H]([C@@H](C1)C2=CC=C(C=C2)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=C(C=C(C=C5)O)O)O |
| Nring | 5.0 |
| 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 Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all