Kuwanon L
PubChem CID: 184877
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| Compound Synonyms | Kuwanon L, 88524-65-6, (-)-Kuwanon L, CHEMBL377937, (2S)-2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one, 4H-1-BEnzopyran-4-one, 2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-2,3-dihydro-5,7-dihydroxy-, (2S)-, K7L2NL4ZQF, SCHEMBL24886231, CHEBI:190025, DTXSID001008213, BDBM50179009, (2S)-2-[3-[(1S,5R,6S)-6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one, 2-[2~2~-(2,4-Dihydroxybenzoyl)-1~2~,1~6~,3~2~,3~4~-tetrahydroxy-2~5~-methyl-2~1~,2~2~,2~3~,2~4~-tetrahydro[1~1~,2~1~:2~3~,3~1~-terphenyl]-1~3~-yl]-5,7-dihydroxy-2,3-dihydro-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2-(3-(6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl)-2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (1S-(1alpha(R*),5alpha,6beta))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC(C3CCCC(C4CCCCC4)C3C(C)C3CCCCC3)C2)CC2CCCCC12 |
| Np Classifier Class | Chalcones |
| Deep Smiles | Occcccc6)O))[C@@H]CC=C[C@@H][C@H]6C=O)cccccc6O)))O)))))))ccO)cccc6O))[C@@H]CC=O)ccO6)cccc6O)))O)))))))))))))))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC(C3CCCC(C4CCCCC4)C3C(O)C3CCCCC3)C2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P18031, P51452 |
| Iupac Name | (2S)-2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT178 |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H30O11 |
| Scaffold Graph Node Bond Level | O=C1CC(c2cccc(C3C=CCC(c4ccccc4)C3C(=O)c3ccccc3)c2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEZOBFSLMMTYFF-HQSFFLIMSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2 |
| Logs | -4.363 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.959 |
| Synonyms | kuwanon l |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, cC(C)=O, cO, cOC |
| Compound Name | Kuwanon L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 626.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.987793756521741 |
| Inchi | InChI=1S/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3/t22-,23-,29-,31-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| 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