kuwanon R
PubChem CID: 45485202
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| Compound Synonyms | kuwanon R, CHEMBL570526, BDBM50303001 |
|---|---|
| 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]6cccccc6O)))O)))))))C)))ccO)cccc6O))C=O)/C=C/cccccc6))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 | 1220.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q16665, n.a., Q99814, P18031 |
| Iupac Name | (E)-1-[3-[(1S,5S,6R)-6-[3,5-dihydroxy-4-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.6 |
| 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 |
| Inchi Key | PXFKYAIDSYKIJA-DLBCFTNOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | kuwanon r |
| 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 | kuwanon R |
| 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 |
| Inchi | InChI=1S/C40H38O9/c1-21(2)4-11-28-34(45)18-24(19-35(28)46)39(48)37-30(27-12-10-26(42)20-36(27)47)16-22(3)17-31(37)38-33(44)15-13-29(40(38)49)32(43)14-7-23-5-8-25(41)9-6-23/h4-10,12-15,17-20,30-31,37,41-42,44-47,49H,11,16H2,1-3H3/b14-7+/t30-,31+,37-/m1/s1 |
| Smiles | CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=CC(=C(C(=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=CC=C(C=C5)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 Morus Alba (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729