(2R,4aS,7R,8aR)-4a-Methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalen-2-ol
PubChem CID: 14076604
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| Compound Synonyms | Isocyperol, 20085-00-1, DTXSID30555533, (2R,4aS,7R,8aR)-4a-Methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalen-2-ol, (2R,4aS,7R,8aR)-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol, CHEBI:80836, DTXCID60506316, C16974, Q27149877 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=C)[C@@H]CC[C@@][C@@H]C6)C=C)[C@@H]CC6))O))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,4aS,7R,8aR)-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CZFHAODYOVXPIQ-BARDWOONSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.736 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.02 |
| Synonyms | isocyperol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | (2R,4aS,7R,8aR)-4a-Methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalen-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6350072 |
| Inchi | InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12-14,16H,1,3,5-9H2,2,4H3/t12-,13+,14-,15+/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2(CC[C@H](C(=C)[C@@H]2C1)O)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 Contortum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ageratum Mexicanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alpinia Oxyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Alpinia Zerumbet (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Alstonia Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Arnica Parryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Buxus Hildebrandtii (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Callicarpa Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Callistemon Coccineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cotinus Coggygria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Croton Geayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cyperus Articulatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699418 - 13. Outgoing r'ship
FOUND_INto/from Cyperus Difformis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644018 - 14. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Dalbergia Nitidula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Drypetes Tessmanniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Echinacea Simulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Eremurus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Escontria Chiotilla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Eucryphia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Gratiola Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Grindelia Discoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Hypericum Reptans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Justicia Betonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Kalanchoe Spathulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Kniphofia Foliosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Neolitsea Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Pachygone Dasycarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Petunia Nyctaginiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Pteryxia Terebinthina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Rhizophora Tagal (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Rubus Laciniatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Salvia Lavandulifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Saussurea Salicifolia (Plant) Rel Props:Source_db:npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Strychnos Amazonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Uncaria Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Uvaria Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Viguiera Pinnatilobata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all