(R)-5-Hydroxy-1,7-diphenyl-3-heptanone
PubChem CID: 46213118
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| Compound Synonyms | 100761-20-4, (R)-5-Hydroxy-1,7-diphenyl-3-heptanone, (5r)-5-hydroxy-1,7-diphenyl-3-heptanone, (5R)-5-hydroxy-1,7-diphenylheptan-3-one, (R)-5-hydroxy-1,7-diphenylheptan-3-one, CHEMBL594066, BDBM50304067, HY-N10405, AKOS040763386, DA-59597, MS-24016, CS-0527627, F92728 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | O[C@@H]CC=O)CCcccccc6))))))))))CCcccccc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a., O42713 |
| Iupac Name | (5R)-5-hydroxy-1,7-diphenylheptan-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O2 |
| Scaffold Graph Node Bond Level | O=C(CCCCc1ccccc1)CCc1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CCNKTMMNRPJQHV-GOSISDBHSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.096 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.205 |
| Synonyms | 5-epidihydroyashabushiketol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | (R)-5-Hydroxy-1,7-diphenyl-3-heptanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 282.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 282.4 |
| 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 | -3.6717317428571423 |
| Inchi | InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2/t18-/m1/s1 |
| Smiles | C1=CC=C(C=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all