Isoshinanolone
PubChem CID: 443777
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| Compound Synonyms | Isoshinanolone, 39626-91-0, (+)-Cis-Isoshinanolone, (3R,4R)-4,8-dihydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-one, CHEMBL2023569, CHEBI:31733, C12343, (3R,4R)-4,8-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-one, AC1L9F66, 1-epineo-isoshinanolone, BDBM93041, HY-N8914, AKOS040761911, DA-64571, CS-0149360, (3R,4R)-4,8-dihydroxy-3-methyl-tetralin-1-one, Q27114671 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | C[C@@H]CC=O)cc[C@@H]6O))cccc6O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Tetralins |
| Scaffold Graph Node Level | OC1CCCC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-4,8-dihydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O3 |
| Scaffold Graph Node Bond Level | O=C1CCCc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUPNHTWYVBHLMG-KSBSHMNSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.654 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.296 |
| Synonyms | isoshinanolone |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO |
| Compound Name | Isoshinanolone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.319069657142857 |
| Inchi | InChI=1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C2=C([C@@H]1O)C=CC=C2O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Barleria Alluaudii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Diospyros Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Plumbago Indica (Plant) Rel Props:Reference:ISBN:9788190595216 - 5. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all