Kanzonol X
PubChem CID: 10046166
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| Compound Synonyms | Kanzonol X, 182745-37-5, 4-((3R)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol, 4-[(3R)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol, CHEMBL606241, SCHEMBL4450684, DTXSID401318563 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | CC=CCccO)cccc6OC[C@H]C6)cccccc6O))CC=CC)C)))))O))))))))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC(C2COC3CCCCC3C2)CC1 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031, P14679, Q16236 |
| Iupac Name | 4-[(3R)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H30O4 |
| Scaffold Graph Node Bond Level | c1ccc(C2COc3ccccc3C2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZTSESJJLOEXBX-SFHVURJKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.36 |
| Rotatable Bond Count | 5.0 |
| Synonyms | kanzonol x |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cO, cOC |
| Compound Name | Kanzonol X |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 394.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.331975096551724 |
| Inchi | InChI=1S/C25H30O4/c1-15(2)5-8-20-22(26)12-10-19(24(20)28)18-13-17-7-11-23(27)21(9-6-16(3)4)25(17)29-14-18/h5-7,10-12,18,26-28H,8-9,13-14H2,1-4H3/t18-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C(=C(C=C3)O)CC=C(C)C)OC2)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all