Kazinol B
PubChem CID: 480869
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| Compound Synonyms | Kazinol B, 99624-27-8, 6-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-8-ol, CHEMBL465371, DTXSID10244170, 6-((2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-8-ol, MLS000697569, SCHEMBL3692685, DTXCID10166661, HMS2267O05, HY-N3426, BDBM50250657, LMPK12020241, AKOS032948222, FS-9223, NCGC00247531-01, DA-64717, FK159345, SMR000470924, CS-0024201, (S)-6-(7-Hydroxychroman-2-yl)-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2H-chromen-8-ol, 6-[(2S)-7-hydroxychroman-2-yl]-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-8-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 |
| Deep Smiles | CC=CCcccccc6O))OCC=C6))C)C))))))[C@@H]CCccO6)cccc6))O))))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1COC2CCC(C3CCC4CCCCC4O3)CC2C1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a., P35354, P23219, P84022, O75496, P43220, Q13526, Q9NUW8, Q13148 |
| Iupac Name | 6-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-8-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O4 |
| Scaffold Graph Node Bond Level | C1=Cc2cc(C3CCc4ccccc4O3)ccc2OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSCBHDIGHKHWKC-NRFANRHFSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.36 |
| Logs | -2.959 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.631 |
| Synonyms | kazinol b |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cC=CC, cO, cOC |
| Compound Name | Kazinol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.5 |
| 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 | -6.130175896551724 |
| Inchi | InChI=1S/C25H28O4/c1-15(2)5-9-19-20(13-17-11-12-25(3,4)29-24(17)23(19)27)21-10-7-16-6-8-18(26)14-22(16)28-21/h5-6,8,11-14,21,26-27H,7,9-10H2,1-4H3/t21-/m0/s1 |
| Smiles | CC(=CCC1=C(C=C2C=CC(OC2=C1O)(C)C)[C@@H]3CCC4=C(O3)C=C(C=C4)O)C |
| Nring | 4.0 |
| 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 Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Daphne Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all