Humulene

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	21093911-77e5-467e-bcd3-d59c4d420af1
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
SMILES (Canonical)
SMILES (Isomeric)
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-HRGUGZIWSA-N
Popularity	2,725 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₄
Molecular Weight	204.35 g/mol
Exact Mass	204.187800766 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	4.50
Atomic LogP (AlogP)	5.04
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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alpha-Humulene

ALPHA-CARYOPHYLLENE

6753-98-6

(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene

1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (E,E,E)-

54W56MD2WD

DTXSID30858793

(1E,4E,8E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene

CHEBI:49311

RefChem:6537

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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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

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

PubChem	5281520
NPASS	NPC66577
LOTUS	LTS0263171
wikiData	Q1995108

Humulene

Table of Contents

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties (via admetSAR 2)

Targets

Proven Targets:

Predicted Targets (via Super-PRED):

Plants that contains it

Cross-Links