1-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]-4-methylbenzene

Details

• Internal ID: 23842961-bedf-4a41-84a5-7b789dadcee7
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Toluenes
• IUPAC Name: 1-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]-4-methylbenzene
• SMILES (Canonical): CC1C(=C)CCC1(C)C2=CC=C(C=C2)C
• SMILES (Isomeric): C[C@H]1C(=C)CC[C@@]1(C)C2=CC=C(C=C2)C
• InChI: InChI=1S/C15H20/c1-11-5-7-14(8-6-11)15(4)10-9-12(2)13(15)3/h5-8,13H,2,9-10H2,1,3-4H3/t13-,15+/m0/s1
• InChI Key: HEVGGTGPGPKZHF-DZGCQCFKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀
• Molecular Weight: 200.32 g/mol
• Exact Mass: 200.156500638 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.24
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• (+)-Laurene
• 1-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]-4-methylbenzene
• 1-(1alpha,2beta-Dimethyl-3-methylenecyclopentyl)-4-methylbenzene
• DTXSID30472832
• Benzene, 1-[(1R,2S)-1,2-dimethyl-3-methylenecyclopentyl]-4-methyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.9436	94.36%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.5672	56.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9173	91.73%
OATP1B3 inhibitior	+	0.8051	80.51%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7036	70.36%
P-glycoprotein inhibitior	-	0.9742	97.42%
P-glycoprotein substrate	-	0.9522	95.22%
CYP3A4 substrate	-	0.5441	54.41%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.7045	70.45%
CYP3A4 inhibition	-	0.8653	86.53%
CYP2C9 inhibition	-	0.8665	86.65%
CYP2C19 inhibition	-	0.7403	74.03%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	-	0.7503	75.03%
CYP2C8 inhibition	-	0.8862	88.62%
CYP inhibitory promiscuity	+	0.5527	55.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.4197	41.97%
Eye corrosion	-	0.9039	90.39%
Eye irritation	-	0.6524	65.24%
Skin irritation	+	0.5608	56.08%
Skin corrosion	-	0.9667	96.67%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4536	45.36%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6221	62.21%
skin sensitisation	+	0.8106	81.06%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.7051	70.51%
Acute Oral Toxicity (c)	III	0.8852	88.52%
Estrogen receptor binding	-	0.7358	73.58%
Androgen receptor binding	+	0.5768	57.68%
Thyroid receptor binding	-	0.5834	58.34%
Glucocorticoid receptor binding	-	0.7523	75.23%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.6442	64.42%
Honey bee toxicity	-	0.9303	93.03%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.8400	84.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.02%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	87.70%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.07%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.50%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.68%	91.11%
CHEMBL2581	P07339	Cathepsin D	80.62%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.16%	97.09%

Plants that contains it

• Eleutherococcus giraldii
• Lespedeza davidii
• Solanum aethiopicum
• Tectona grandis

Cross-Links

• PubChem: 11790230
• NPASS: NPC137797
• LOTUS: LTS0198300
• wikiData: Q82302003