(+)-gamma-Gurjunene

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	749f988c-f4b0-4474-98c0-c80ed20d5cf9
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	(1R,3aR,4R,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene
SMILES (Canonical)	CC1CCC(C=C2C1CCC2C)C(=C)C
SMILES (Isomeric)	C[C@@H]1CC[C@H](C=C2[C@@H]1CC[C@H]2C)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,1,5-8H2,2-4H3/t11-,12-,13-,14-/m1/s1
InChI Key	DUYRYUZIBGFLDD-AAVRWANBSA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₅H₂₄
Molecular Weight	204.35 g/mol
Exact Mass	204.187800766 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	5.30
Atomic LogP (AlogP)	4.58
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

Top

DTXSID101037142

Azulene, 1,2,3,3a,4,5,6,7-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, (1R-(1alpha,3abeta,4alpha,7beta))-

1,4-Dimethyl-7-(1-methylethenyl)-octahydroazulene

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.9265	92.65%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.7069	70.69%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.9094	90.94%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9146	91.46%
P-glycoprotein inhibitior	-	0.9277	92.77%
P-glycoprotein substrate	-	0.7422	74.22%
CYP3A4 substrate	-	0.5620	56.20%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.6973	69.73%
CYP3A4 inhibition	-	0.9414	94.14%
CYP2C9 inhibition	-	0.7636	76.36%
CYP2C19 inhibition	-	0.7457	74.57%
CYP2D6 inhibition	-	0.9171	91.71%
CYP1A2 inhibition	-	0.5965	59.65%
CYP2C8 inhibition	-	0.8222	82.22%
CYP inhibitory promiscuity	-	0.7944	79.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.4450	44.50%
Eye corrosion	-	0.8060	80.60%
Eye irritation	+	0.7900	79.00%
Skin irritation	+	0.5756	57.56%
Skin corrosion	-	0.9706	97.06%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4240	42.40%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6575	65.75%
skin sensitisation	+	0.7987	79.87%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6056	60.56%
Acute Oral Toxicity (c)	III	0.8608	86.08%
Estrogen receptor binding	-	0.9304	93.04%
Androgen receptor binding	-	0.8540	85.40%
Thyroid receptor binding	-	0.6947	69.47%
Glucocorticoid receptor binding	-	0.7469	74.69%
Aromatase binding	-	0.8176	81.76%
PPAR gamma	-	0.8629	86.29%
Honey bee toxicity	-	0.9244	92.44%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9974	99.74%

Targets

Top

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	94.41%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	87.53%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.07%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.71%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.98%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.24%	97.25%

Plants that contains it

Top

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.