Guaia-4,6-diene

Details

• Internal ID: ce579b1c-7d67-4f46-b3b6-6e0c00d1c4db
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: 3,8-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydroazulene
• SMILES (Canonical): CC1CCC(=CC2=C(CCC12)C)C(C)C
• SMILES (Isomeric): CC1CCC(=CC2=C(CCC12)C)C(C)C
• InChI: InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-11,14H,5-8H2,1-4H3
• InChI Key: HLXDFKWNOTZIEI-UHFFFAOYSA-N
• Popularity: 1 reference 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: 4.00

Synonyms

• CHEBI:138049
• C21705
• 5-isopropyl-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulene
• 3,8-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydroazulene
• 3,8-dimethyl-5-(propan-2-yl)-1,2,6,7,8,8a-hexahydroazulene

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.43%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.00%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.29%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.23%	93.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.43%	97.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.65%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.69%	97.25%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.88%	90.71%

Plants that contains it

• Bryopteris filicina
• Dumortiera hirsuta
• Inulanthera dregeana
• Parthenium hysterophorus
• Pellia epiphylla
• Xanthium strumarium

Cross-Links

• PubChem: 13856912
• LOTUS: LTS0250551
• wikiData: Q74411844