alpha-Humulen

Details

• Internal ID: f952bb7d-7f08-48b6-8a42-2067ff6e2d6b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1Z,4Z,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
• SMILES (Canonical): CC1=CCC(C=CCC(=CCC1)C)(C)C
• SMILES (Isomeric): C/C/1=C\CC(/C=C\C/C(=C\CC1)/C)(C)C
• InChI: InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6-,13-7-,14-10+
• InChI Key: FAMPSKZZVDUYOS-HYXCZMNISA-N
• Popularity: 0 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: 4.50
• Atomic LogP (AlogP): 5.04
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• humula-1(11),4,8-triene
• CHEBI:49311
• Q27121615
• (1Z,4Z,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.9671	96.71%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.5788	57.88%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9636	96.36%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7719	77.19%
P-glycoprotein inhibitior	-	0.9665	96.65%
P-glycoprotein substrate	-	0.9444	94.44%
CYP3A4 substrate	-	0.5518	55.18%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.7848	78.48%
CYP3A4 inhibition	-	0.9106	91.06%
CYP2C9 inhibition	-	0.7994	79.94%
CYP2C19 inhibition	-	0.7952	79.52%
CYP2D6 inhibition	-	0.9406	94.06%
CYP1A2 inhibition	-	0.8014	80.14%
CYP2C8 inhibition	-	0.8842	88.42%
CYP inhibitory promiscuity	-	0.7646	76.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Warning	0.5028	50.28%
Eye corrosion	-	0.6888	68.88%
Eye irritation	+	0.9628	96.28%
Skin irritation	+	0.6995	69.95%
Skin corrosion	-	0.9762	97.62%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3698	36.98%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	+	0.9074	90.74%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6272	62.72%
Acute Oral Toxicity (c)	III	0.6889	68.89%
Estrogen receptor binding	-	0.9296	92.96%
Androgen receptor binding	-	0.9198	91.98%
Thyroid receptor binding	-	0.7942	79.42%
Glucocorticoid receptor binding	-	0.8339	83.39%
Aromatase binding	-	0.6964	69.64%
PPAR gamma	-	0.7562	75.62%
Honey bee toxicity	-	0.9286	92.86%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9940	99.40%

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	90.62%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.17%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.76%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.03%	97.25%

Plants that contains it

• Curcuma zedoaria

Cross-Links

• PubChem: 24798693
• NPASS: NPC186905