Pterosin B
PubChem CID: 115049
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| Compound Synonyms | Pterosin B, 34175-96-7, (2R)-Pterosin B, (2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one, BI 2, PterosinB, (R)-6-(2-Hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one, 1-Indanone, 6-(2-hydroxyethyl)-2,5,7-trimethyl-, (-)-, Pterosin B (Standard), 1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2,5,7-trimethyl-, (R)-, MLS002473104, CHEMBL1728959, HY-N1570R, DTXSID70955715, GLXC-02986, HMS2267D21, HY-N1570, JBA17596, AKOS032949095, NCGC00247487-01, DA-67002, MS-23206, SMR001397206, CS-0017119, NS00066981, F82087, (2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-indan-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC12 |
| Np Classifier Class | Illudalane sesquiterpenoids |
| Deep Smiles | OCCccC)cccc6C))C=O)[C@@H]C5)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | OC1CCC2CCCCC12 |
| Classyfire Subclass | Indanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O75496, Q9NUW8, Q8WZA2 |
| Iupac Name | (2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O2 |
| Scaffold Graph Node Bond Level | O=C1CCc2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SJNCSXMTBXDZQA-SECBINFHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Logs | -4.047 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.208 |
| Synonyms | (r)-pterosin b, pterosin b |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O |
| Compound Name | Pterosin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 218.29 |
| 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 | -2.9391351999999995 |
| Inchi | InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1 |
| Smiles | C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ajuga Lupulina (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Attalea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Calystegia Hederacea (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Chamaecyparis Lawsoniana (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cibotium Barometz (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Citrus Hassaku (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Coutarea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Crepidiastrum Sonchifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Duguetia Calycina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Eriostemon Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Garcinia Pyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Gentiana Ramosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Greenwayodendron Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Heliotropium Strigosum (Plant) Rel Props:Source_db:npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Hymenothrix Wislizenii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Ipomoea Hederifolia (Plant) Rel Props:Source_db:npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Jacaranda Chelonia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Kydia Calycina (Plant) Rel Props:Source_db:npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Ophryosporus Floribundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Payena Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Phalaris Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Pityrogramma Calomelanos (Plant) Rel Props:Reference:ISBN:9788185042084 - 28. Outgoing r'ship
FOUND_INto/from Plumbagella Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Pteris Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042084 - 32. Outgoing r'ship
FOUND_INto/from Rivina Humilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all