Isosclerone
PubChem CID: 13369486
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| Compound Synonyms | Isosclerone, 54712-38-8, Isosclerone-, (-)-Regiolone, (S)-(+)-Isosclerone, (4S)-4,8-dihydroxytetralin-1-one, YF5MZ96X5K, Isosclerone, (S)-(+)-, (4S)-4,8-Dihydroxy-3,4-dihydronaphthalene-1(2H)-one, CHEMBL3318321, (4S)-3,4-Dihydro-4,8-dihydroxy-1(2H)-naphthalenone, 1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-, (4S)-, (4S)-4,8-DIHYDROXY-3,4-DIHYDRO-2H-NAPHTHALEN-1-ONE, (S)-4,8-Dihydroxy-3,4-dihydronaphthalen-1(2H)-one, (4S)-4,8-Dihydroxy-alpha-tetralone, (+)-REGIOLONE, UNII-YF5MZ96X5K, ISOSCLERONE, (S)-, SCHEMBL6281138, DTXSID801318296, (4s)-4,8-dihydroxy-1-tetralone, BDBM50049521, AKOS040763724, DB-289981, (4S)-4,8-DIHYDROXY-.ALPHA.-TETRALONE, (4S)-4,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-one |
|---|---|
| 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 | Naphthalenones, Naphthoquinones |
| Deep Smiles | O[C@H]CCC=O)cc6cccc6O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Tetralins |
| Scaffold Graph Node Level | OC1CCCC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P42574, P10415 |
| Iupac Name | (4S)-4,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT979, NPT980 |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O3 |
| Scaffold Graph Node Bond Level | O=C1CCCc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXYYTDCENDYKBR-ZETCQYMHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.263 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.955 |
| Synonyms | (-)-regiolone, (-)-regiolone(4,8-dihydroxy-1-tetralone), regiolone,(-)- |
| Esol Class | Very soluble |
| Functional Groups | CO, cC(C)=O, cO |
| Compound Name | Isosclerone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 178.18 |
| 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 | -1.9855978615384617 |
| Inchi | InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m0/s1 |
| Smiles | C1CC(=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 Achyranthes Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Achyrocline Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allium Angulosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Anemone Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Crotalaria Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Desmodium Pulchellu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Erythrophleum Chlorostachys (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Goniothalamus Dolichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Helicia Nilagirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172362461; ISBN:9788185042138 - 13. Outgoing r'ship
FOUND_INto/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Pistacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Pulicaria Insignis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Senna Didymobotrya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all