Kuwanon Z
PubChem CID: 21594954
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| Compound Synonyms | Kuwanon Z, SCHEMBL15430267, CHEBI:192011, 4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.02,4.02,12.06,11.016,21]docosa-6,8,10,16(21),17,19-hexaen-13-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCCCC3C(C2)C23CC2(C2CCCCC2)CC2CC(CCC4CCCCC4)CCC2C13 |
| Np Classifier Class | Chalcones, Monomeric stilbenes |
| Deep Smiles | Occcccc6)O))COccc/C=C/cccccc6O)))O)))))))ccc6CC%10O%11)CCCC6=O))C)Occ6cccc6)O)))))))))))))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CC(C3CCCCC3O2)C23OC2(C2CCCCC2)OC2CC(CCC4CCCCC4)CCC2C13 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.02,4.02,12.06,11.016,21]docosa-6,8,10,16(21),17,19-hexaen-13-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H26O10 |
| Scaffold Graph Node Bond Level | O=C1C2CC(c3ccccc3O2)C23OC2(c2ccccc2)Oc2cc(C=Cc4ccccc4)ccc2C13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEAKAXOVOXEHND-NSCUHMNNSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2058823529411764 |
| Logs | -3.509 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.246 |
| Synonyms | kuwanon z |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, c/C=C/c, cO, cOC, cOC1(c)OC1(C)C |
| Compound Name | Kuwanon Z |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 594.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.497682763636365 |
| Inchi | InChI=1S/C34H26O10/c1-32-15-23(21-8-6-20(37)14-27(21)42-32)33-30(31(32)41)29-26(40)10-16(2-3-17-4-5-18(35)12-24(17)38)11-28(29)43-34(33,44-33)22-9-7-19(36)13-25(22)39/h2-14,23,30,35-40H,15H2,1H3/b3-2+ |
| Smiles | CC12CC(C3=C(O1)C=C(C=C3)O)C45C(C2=O)C6=C(C=C(C=C6OC4(O5)C7=C(C=C(C=C7)O)O)/C=C/C8=C(C=C(C=C8)O)O)O |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Stilbenoids, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all