Arhimachalene
PubChem CID: 11458355
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| Compound Synonyms | 19419-67-1, (S)-ar-Himachalene, 2,5beta,9,9-Tetramethyl-6,7,8,9-tetrahydro-5H-benzocycloheptene, Arhimachalene, (9S)-3,5,5,9-tetramethyl-6,7,8,9-tetrahydrobenzo[7]annulene, (S)-2,5,9,9-tetramethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene, (5S)-6,7,8,9-Tetrahydro-2,5,9,9-tetramethyl-5H-benzocycloheptene, ar-Himachalene, (+)-ar-Himachalene, (-)-(5S)-6,7,8,9-Tetrahydro-2,5,9,9-tetramethyl-5H-benzocycloheptene, |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2CC1 |
| Np Classifier Class | Himachalane sesquiterpenoids |
| Deep Smiles | Ccccccc6)CC)C)CCC[C@@H]7C |
| Heavy Atom Count | 15.0 |
| Scaffold Graph Node Level | C1CCC2CCCCC2CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9S)-3,5,5,9-tetramethyl-6,7,8,9-tetrahydrobenzo[7]annulene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIHWULAZACSXEV-LBPRGKRZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6 |
| Logs | -6.093 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.634 |
| Synonyms | ar-himachalene, arhimachalene |
| Esol Class | Moderately soluble |
| Compound Name | Arhimachalene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 202.33 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.7988142 |
| Inchi | InChI=1S/C15H22/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h7-8,10,12H,5-6,9H2,1-4H3/t12-/m0/s1 |
| Smiles | C[C@H]1CCCC(C2=C1C=CC(=C2)C)(C)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 Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1331142 - 2. Outgoing r'ship
FOUND_INto/from Aglaia Meridionalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allium Ursinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ammi Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Arcangelisia Gusanlung (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Schmidtiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Brickellia Pendula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9788185042114 - 10. Outgoing r'ship
FOUND_INto/from Chamaemelum Scariosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Citrus Tankan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cleidion Brevipetiolatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Coleus Carnosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Copaifera Paupera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Crotalaria Lechnaultii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Dunaliella Acidophila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Entandrophragma Cylindricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Escallonia Philippiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Ficus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Gleichenia Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Helipterum Strictum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Hesperocyparis Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Hippocratea Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Juniperus Thurifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Lathyrus Macrorrhizus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Leptospermum Scoparium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Magnolia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Matteuccia Struthiopteris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Millettia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Ophioglossum Vulgatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Plumbago Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Senecio Erraticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Simmondsia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Tabebuia Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Tanacetum Santolina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Timonius Kaniensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all