(-)-alpha-Cuprenene

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	9062b7af-aa70-46d3-afb8-fe1e376876c8
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	1-methyl-4-(1,2,2-trimethylcyclopentyl)cyclohexa-1,3-diene
SMILES (Canonical)	CC1=CC=C(CC1)C2(CCCC2(C)C)C
SMILES (Isomeric)	CC1=CC=C(CC1)C2(CCCC2(C)C)C
InChI	InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3
InChI Key	DYQFFTPJVWEYMH-UHFFFAOYSA-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	4.80
Atomic LogP (AlogP)	4.87
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

Top

.alpha.-Cuprenene

(-)-.alpha.-Cuprenene

DTXSID40486708

DYQFFTPJVWEYMH-UHFFFAOYSA-N

1,3-Cyclohexadiene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)-

29621-78-1

(S)-1-Methyl-4-(1,2,2-trimethylcyclopentyl)cyclohexa-1,3-diene

1,3-Cyclohexadiene, 1-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]-

1,3-Cyclohexadiene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)-, stereoisomer

5046-93-5

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

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.9829	98.29%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.5307	53.07%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.9011	90.11%
OATP1B3 inhibitior	-	0.2206	22.06%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7107	71.07%
P-glycoprotein inhibitior	-	0.9759	97.59%
P-glycoprotein substrate	-	0.9508	95.08%
CYP3A4 substrate	-	0.5239	52.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7817	78.17%
CYP3A4 inhibition	-	0.9465	94.65%
CYP2C9 inhibition	-	0.8877	88.77%
CYP2C19 inhibition	-	0.8640	86.40%
CYP2D6 inhibition	-	0.9604	96.04%
CYP1A2 inhibition	-	0.8528	85.28%
CYP2C8 inhibition	-	0.9555	95.55%
CYP inhibitory promiscuity	-	0.5412	54.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.4566	45.66%
Eye corrosion	-	0.9114	91.14%
Eye irritation	+	0.5820	58.20%
Skin irritation	+	0.4903	49.03%
Skin corrosion	-	0.9865	98.65%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6457	64.57%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6460	64.60%
skin sensitisation	+	0.8372	83.72%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.5901	59.01%
Acute Oral Toxicity (c)	III	0.5765	57.65%
Estrogen receptor binding	-	0.8756	87.56%
Androgen receptor binding	-	0.4883	48.83%
Thyroid receptor binding	-	0.6055	60.55%
Glucocorticoid receptor binding	-	0.7953	79.53%
Aromatase binding	-	0.7897	78.97%
PPAR gamma	-	0.8008	80.08%
Honey bee toxicity	-	0.9455	94.55%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	1.0000	100.00%

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.81%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.53%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.21%	93.40%
CHEMBL1937	Q92769	Histone deacetylase 2	81.32%	94.75%

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.

Reboulia hemisphaerica