Dalbergichromene
PubChem CID: 5316291
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| Compound Synonyms | Dalbergichromene, 32066-31-2, 6-Hydroxy-7-methoxyneoflavene, DTXSID50415701, 7-Methoxy-4-phenyl-2H-1-benzopyran-6-ol, 7-methoxy-4-phenyl-2H-chromen-6-ol, CHEMBL3289674, DTXCID80366550, LMPK12100078, Q5210257 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC3CCCCC32)CC1 |
| Deep Smiles | COcccOCC=Cc6cc%10O))))cccccc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Neoflavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCOC3CCCCC32)CC1 |
| Classyfire Subclass | Neoflavenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 7-methoxy-4-phenyl-2H-chromen-6-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O3 |
| Scaffold Graph Node Bond Level | C1=C(c2ccccc2)c2ccccc2OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZIKSEWGSSYQHA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.125 |
| Logs | -3.961 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.263 |
| Synonyms | dalbergichromene |
| Esol Class | Soluble |
| Functional Groups | cC(c)=CC, cO, cOC |
| Compound Name | Dalbergichromene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6734354210526314 |
| Inchi | InChI=1S/C16H14O3/c1-18-16-10-15-13(9-14(16)17)12(7-8-19-15)11-5-3-2-4-6-11/h2-7,9-10,17H,8H2,1H3 |
| Smiles | COC1=C(C=C2C(=CCOC2=C1)C3=CC=CC=C3)O |
| Nring | 3.0 |
| 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 Dalbergia Latifolia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481