Allohimachalol
PubChem CID: 10585158
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| Compound Synonyms | Allohimachalol, (+)-Allohimachalol, 6.alpha.-Hydroxyallohimachal-2-ene, (+)-6.alpha.-Hydroxyallohimachal-2-ene, (4aR,5R,9aR)-1,1,4a,8-Tetramethyl-2,3,4,4a,5,6,7,9a-octahydro-1H-benzo[7]annulen-5-ol, 1H-Benzocyclohepten-5-ol, 2,3,4,4a,5,6,7,9a-octahydro-1,1,4a,8-tetramethyl-, (4aR,5R,9aR)-, 1H-Benzocyclohepten-5-ol, 2,3,4,4a,5,6,7,9a-octahydro-1,1,4a,8-tetramethyl-, [4aR-(4a.alpha.,5.alpha.,9a.beta.)]-, 1H-Benzocyclohepten-5-ol, 2,3,4,4a,5.beta.,6,7,9a.beta.-octahydro-1,1,4a.beta.,8-tetramethyl-, (+)-, (4aR,9R,9aR)-4,4,6,9a-tetramethyl-2,3,4a,7,8,9-hexahydro-1H-benzo(7)annulen-9-ol, (4aR,9R,9aR)-4,4,6,9a-tetramethyl-2,3,4a,7,8,9-hexahydro-1H-benzo[7]annulen-9-ol, (4aR,5R,9aR)-1,1,4a,8-Tetramethyl-2,3,4,4a,5,6,7,9a-octahydro-1H-benzo(7)annulen-5-ol, 6alpha-Hydroxyallohimachal-2-ene, (+)-6alpha-Hydroxyallohimachal-2-ene, 19435-77-9, 1H-Benzocyclohepten-5-ol, 2,3,4,4a,5,6,7,9a-octahydro-1,1,4a,8-tetramethyl-, (4aR-(4aalpha,5alpha,9abeta))-, 1H-Benzocyclohepten-5-ol, 2,3,4,4a,5beta,6,7,9abeta-octahydro-1,1,4abeta,8-tetramethyl-, (+)- |
|---|---|
| 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 | C1CCC2CCCCC2CC1 |
| Np Classifier Class | Allohimachalane sesquiterpenoids |
| Deep Smiles | CC=C[C@@H]CC)C)CCC[C@]6[C@@H]CC%11))O))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2CCCCC2CC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,9R,9aR)-4,4,6,9a-tetramethyl-2,3,4a,7,8,9-hexahydro-1H-benzo[7]annulen-9-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLJPQFLGGAYZAN-UMVBOHGHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.776 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.198 |
| Synonyms | allo-himachalol, allohimachalol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO |
| Compound Name | Allohimachalol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6631063999999993 |
| Inchi | InChI=1S/C15H26O/c1-11-6-7-13(16)15(4)9-5-8-14(2,3)12(15)10-11/h10,12-13,16H,5-9H2,1-4H3/t12-,13-,15-/m1/s1 |
| Smiles | CC1=C[C@H]2[C@@](CCCC2(C)C)([C@@H](CC1)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 Acer Caesium (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854494 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Vestita (Plant) Rel Props:Reference:ISBN:9788185042138 - 5. Outgoing r'ship
FOUND_INto/from Cedrus Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pulsatilla Cernua (Plant) Rel Props:Source_db:npass_chem_all