Hydrangenol
PubChem CID: 119199
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| Compound Synonyms | Hydrangenol, 480-47-7, UNII-TL8PI7PHV1, TL8PI7PHV1, 3,4-Dihydro-8-hydroxy-3-(4-hydroxyphenyl)-1H-2-benzopyran-1-one, 8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one, CCRIS 8569, CHEBI:5776, (+/-)-Hydrangenol, 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-(4-hydroxyphenyl)-, 8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1h-isochromen-1-one, DTXSID20963981, ISOCOUMARIN, 3,4-DIHYDRO-8-HYDROXY-3-(P-HYDROXYPHENYL)-, 8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one, AC1L3ODH, Isocoumarin, 3,4-dihydro-8-hydroxy-3-(p-hydroxyphenyl)- (6CI,7CI,8CI), 3,4-Dihydro-8-hydroxy-3-(4-hydroxyphenyl)-1H-2-benzopyran-1-one, (+/-)-Hydrangenol, HYDRANENOL, (A+/-)-Hydrangenol, HYDRANGENOL [INCI], CHEMBL69299, SCHEMBL12204955, CHEBI:68140, DTXCID401391703, AAA48047, BCP20678, HY-N4028, AKOS028110054, FS-9918, DA-54150, CS-0024477, H20198, Q5954317, Isocoumarin, 3,4-dihydro-8-hydroxy-3-(p-hydroxyphenyl)- (6CI,7CI,8CI), 3,4-Dihydro-8-hydroxy-3-(4-hydroxyphenyl)-1H-2-benzopyran-1-one, ()-Hydrangenol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | Occcccc6))COC=O)ccC6)cccc6O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1OC(C2CCCCC2)CC2CCCCC21 |
| Classyfire Subclass | 2-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O4 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccccc2)Cc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGKDFNDHPXVXHW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.304 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.757 |
| Synonyms | hydrangenol |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | Hydrangenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 256.25 |
| 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 | -3.8335618210526317 |
| Inchi | InChI=1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2 |
| Smiles | C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all