Beta-Sesquiphellandrene

Details

• Internal ID: e8f288f7-355c-4731-885a-f3dc2ce3bed4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
• SMILES (Canonical): CC(CCC=C(C)C)C1CCC(=C)C=C1
• SMILES (Isomeric): C[C@@H](CCC=C(C)C)[C@H]1CCC(=C)C=C1
• InChI: InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1
• InChI Key: PHWISBHSBNDZDX-LSDHHAIUSA-N
• Popularity: 61 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.40

Synonyms

• 20307-83-9
• (-)-(6R,7S)-sesquiphellandrene
• (3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
• (-)-beta-Sesquiphellandrene
• (-)-.beta.-Sesquiphellandrene
• (R)-3-Methylene-6-((S)-6-methylhept-5-en-2-yl)cyclohex-1-ene
• (R)-3-methylene-6-[(S)-6-methylhept-5-en-2-yl]-cyclohex-1-ene
• Cyclohexene, 3-[(1S)-1,5-dimethyl-4-hexen-1-yl]-6-methylene-, (3R)-
• .beta.-Sesquiphellandrene
• (?)-?-Sesquiphellandrene
• CYCLOHEXENE, 3-((1S)-1,5-DIMETHYL-4-HEXEN-1-YL)-6-METHYLENE-, (3R)-
• CHEBI:64361
• PHWISBHSBNDZDX-LSDHHAIUSA-N
• SESQUIPHELLANDRENE, (-)-.BETA.-
• Q27133237
• (6S)-2-Methyl-6-[(1R)-4-methylenecyclohex-2-enyl]hept-2-ene
• (3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohex-1-ene
• 2-HEPTENE, 2-METHYL-6-(4-METHYLENE-2-CYCLOHEXEN-1-YL)-, (1'R,6S)-(-)-
• 1353-10-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.54%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.25%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.98%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.81%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.45%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.44%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.37%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	84.28%	99.43%
CHEMBL226	P30542	Adenosine A1 receptor	82.79%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.65%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	81.00%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.99%	97.25%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	80.89%	91.43%

Plants that contains it

• Achillea ptarmica subsp. ptarmica
• Acorus calamus
• Ageratum conyzoides
• Alpinia chinensis
• Alpinia conchigera
• Alpinia galanga
• Amyris balsamifera
• Arabidopsis thaliana
• Baccharis linearifolia
• Calypogeia suecica
• Centella asiatica
• Chamaecyparis formosensis
• Chandonanthus hirtellus
• Curcuma longa
• Erigeron bonariensis
• Erigeron canadensis
• Eupatorium capillifolium
• Fitzroya cupressoides
• Gundelia tournefortii
• Helichrysum odoratissimum
• Jacobaea erucifolia subsp. erucifolia
• Lantana camara
• Litchi chinensis
• Marchantia chenopoda
• Mosla cavaleriei
• Nepeta viscida
• Origanum vulgare subsp. gracile
• Pelargonium endlicherianum
• Platostoma africanum
• Solanum tuberosum
• Solidago canadensis
• Tanacetum annuum
• Thymus longicaulis
• Tripleurospermum inodorum
• Vitex agnus-castus
• Zingiber montanum
• Zingiber officinale

Cross-Links

• PubChem: 12315492
• NPASS: NPC116115
• LOTUS: LTS0106193
• wikiData: Q27133237