Dalbergiphenol
PubChem CID: 44446855
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| Compound Synonyms | dalbergiphenol, 52811-31-1, (7S)-dalbergiphenol, 2,4-Dimethoxy-5-[(1S)-1-phenylprop-2-enyl]phenol, (-)-Dalbergiphenol, (S)-2,4-Dimethoxy-5-(1-phenylallyl)phenol, CHEMBL252862, HY-N8754, AKOS040761563, DB-292265, CS-0149023, 2,4-Dimethoxy-5-[(s)-1-phenyl-2-propenyl ]phenol |
|---|---|
| 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(CC2CCCCC2)CC1 |
| Np Classifier Class | Cinnamoyl phenols |
| Deep Smiles | C=C[C@H]cccO)ccc6OC))))OC))))))cccccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(CC2CCCCC2)CC1 |
| Classyfire Subclass | Diphenylmethanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2,4-dimethoxy-5-[(1S)-1-phenylprop-2-enyl]phenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O3 |
| Scaffold Graph Node Bond Level | c1ccc(Cc2ccccc2)cc1 |
| Inchi Key | SLLCQEPKLKMZKP-ZDUSSCGKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | dalbergiphenol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, cO, cOC |
| Compound Name | Dalbergiphenol |
| Exact Mass | 270.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 270.32 |
| 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 |
| Inchi | InChI=1S/C17H18O3/c1-4-13(12-8-6-5-7-9-12)14-10-15(18)17(20-3)11-16(14)19-2/h4-11,13,18H,1H2,2-3H3/t13-/m0/s1 |
| Smiles | COC1=CC(=C(C=C1[C@@H](C=C)C2=CC=CC=C2)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Reference:ISBN:9788172363178