2,6,7-Trimethyl-10-methylidenetricyclo[5.3.1.02,6]undec-8-ene

Details

• Internal ID: 16d85475-1e11-4dc8-9e7c-9635a23eb198
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: 2,6,7-trimethyl-10-methylidenetricyclo[5.3.1.02,6]undec-8-ene
• SMILES (Canonical): CC12CCCC1(C3(CC2C(=C)C=C3)C)C
• SMILES (Isomeric): CC12CCCC1(C3(CC2C(=C)C=C3)C)C
• InChI: InChI=1S/C15H22/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h6,9,12H,1,5,7-8,10H2,2-4H3
• InChI Key: JRVADZCIHISZKL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂
• Molecular Weight: 202.33 g/mol
• Exact Mass: 202.172150702 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.34
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.9051	90.51%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.8233	82.33%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.8853	88.53%
OATP1B3 inhibitior	+	0.8743	87.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9026	90.26%
P-glycoprotein inhibitior	-	0.9526	95.26%
P-glycoprotein substrate	-	0.8517	85.17%
CYP3A4 substrate	+	0.5439	54.39%
CYP2C9 substrate	-	0.8117	81.17%
CYP2D6 substrate	-	0.7885	78.85%
CYP3A4 inhibition	-	0.8165	81.65%
CYP2C9 inhibition	-	0.8024	80.24%
CYP2C19 inhibition	-	0.7612	76.12%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	-	0.7194	71.94%
CYP2C8 inhibition	-	0.9173	91.73%
CYP inhibitory promiscuity	-	0.6936	69.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.4711	47.11%
Eye corrosion	-	0.9409	94.09%
Eye irritation	+	0.6816	68.16%
Skin irritation	+	0.5403	54.03%
Skin corrosion	-	0.9763	97.63%
Ames mutagenesis	-	0.7070	70.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4759	47.59%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5555	55.55%
skin sensitisation	+	0.7962	79.62%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7520	75.20%
Acute Oral Toxicity (c)	III	0.8029	80.29%
Estrogen receptor binding	-	0.8733	87.33%
Androgen receptor binding	+	0.6612	66.12%
Thyroid receptor binding	-	0.7525	75.25%
Glucocorticoid receptor binding	-	0.8295	82.95%
Aromatase binding	-	0.7373	73.73%
PPAR gamma	-	0.8036	80.36%
Honey bee toxicity	-	0.8909	89.09%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.87%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.20%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.75%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.39%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.06%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.81%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.20%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.86%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.64%	86.00%

Plants that contains it

• Aesculus hippocastanum
• Allium ampeloprasum
• Allium cepa
• Angelica gigas
• Chrysopogon zizanioides
• Coffea arabica
• Reboulia hemisphaerica

Cross-Links

• PubChem: 101414595
• LOTUS: LTS0216176
• wikiData: Q104909353