Thunberginol A
PubChem CID: 5321948
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| Compound Synonyms | Thunberginol A, 147666-80-6, 3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one, 3-(3,4-Dihydroxyphenyl)-8-hydroxy-1H-2-benzopyran-1-one, WK8ZG6DZL6, DTXSID30163773, NSC 724383, NSC-724383, 1H-2-Benzopyran-1-one, 3-(3,4-dihydroxyphenyl)-8-hydroxy-, UNII-WK8ZG6DZL6, MLS002473243, CHEMBL68810, 3-(3,4-dihydroxyphenyl)-8-hydroxy-1H-isochromen-1-one, DTXCID0086264, SCHEMBL12680535, HMS2271A09, NSC724383, NCGC00247502-01, SMR001397330, 3-(3,4-dihydroxyphenyl)-8-hydroxyisocoumarin, AO-849/15084009, Q7798878, 3-(3,4-dihydroxyphenyl)-8-hydroxyisocoumarin (Thunberginol A) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | Occcccc6O))))cccccccc6c=O)o%10)))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Scaffold Graph Node Level | OC1OC(C2CCCCC2)CC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75164, Q96QE3, O95149, Q9UNA4, P39748, Q9Y253, Q9UBT6, O75496, P80244, Q9H0H5, O94925, P17405, P43220, Q14191, Q13526, Q16236, Q9NUW8, P09917, O14684, n.a. |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O5 |
| Scaffold Graph Node Bond Level | O=c1oc(-c2ccccc2)cc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHZXJVJVGGWZQI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -3.627 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.837 |
| Synonyms | thunberginol a |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Thunberginol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 270.24 |
| 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 | -3.225888 |
| Inchi | InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)13-7-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H |
| Smiles | C1=CC2=C(C(=C1)O)C(=O)OC(=C2)C3=CC(=C(C=C3)O)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 Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hydrangea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Marchantia Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all