Phyllodulcin
PubChem CID: 146694
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Phyllodulcin, 21499-23-0, (+)-PHYLLODULCIN, d-Phyllodulcin, (R)-8-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)isochroman-1-one, 9DDW04R41V, (3R)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one, UNII-9DDW04R41V, MLS002473176, CHEBI:8179, (R)-3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one, 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-, (R)-, (3R)-8-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)isochroman-1-one, AC1L3TQE, phyllodulcin, (R)-isomer, SureCN92727, SCHEMBL92727, Ambap21499-23-0, CHEMBL303483, DTXSID10944103, PBILBHLAPJTJOT-CQSZACIVSA-N, HMS2198K14, (3R)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-one, NCGC00247489-01, BS-41744, FP137823, SMR001397268, CS-0037528, W11009, Q5961163, (3R)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | COcccccc6O)))[C@@H]OC=O)ccC6)cccc6O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | OC1OC(C2CCCCC2)CC2CCCCC21 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P83916, P43220, Q16236, Q13148, Q03431 |
| Iupac Name | (3R)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccccc2)Cc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBILBHLAPJTJOT-CQSZACIVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1875 |
| Logs | -3.493 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.806 |
| Synonyms | phyllodulcin |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO, cOC |
| Compound Name | Phyllodulcin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| 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 | -3.8903117428571425 |
| Inchi | InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H]2CC3=C(C(=CC=C3)O)C(=O)O2)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