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gamma-HIMACHALENE

PubChem CID: 577062

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Compound Synonyms gamma-himachalene, g-Himachalene, himachal-4,10-diene, 3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene, .gamma.-HIMACHALENE, CHEBI:49224, 2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene, DTXSID00967644, 2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo(7)annulene, 3,5,5,9-Tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo(7)annulene, DTXCID501395239, LMPR0103480007, Q27121544
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 CC=CCCCC6))C=CCCC7C)C)))))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Description Constituent of the essential oil of anise (aniseed). gamma-Himachalene is found in fats and oils, herbs and spices, and anise.
Scaffold Graph Node Level C1CCC2CCCCC2CC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 304.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.2
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C1=CC2CCC=CC2CCC1
Prediction Swissadme 0.0
Inchi Key PUWNTRHCKNHSAT-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.7333333333333333
Logs -6.344
Rotatable Bond Count 0.0
Logd 4.698
Synonyms (1R,6S)-gamma-himachalene, g-Himachalene, gamma-Himachalene, himachal-4,10-diene, Γ-himachalene, (1R,6S)-gamma-Himachalene, Himachal-4,10-diene, gamma-himachalene, γ-himachalene
Esol Class Soluble
Functional Groups CC=C(C)C
Compound Name gamma-HIMACHALENE
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 204.188
Formal Charge 0.0
Monoisotopic Mass 204.188
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 204.35
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.7656133999999994
Inchi InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3
Smiles CC1=CC2C(CC1)C(=CCCC2(C)C)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Himachalane and lippifoliane sesquiterpenoids
Np Classifier Superclass Sesquiterpenoids

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  • 21. Outgoing r'ship FOUND_IN to/from Pimpinella Anisum (Plant) Rel Props:Source_db:fooddb_chem_all
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