3,10,14-Trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-6,9-diene

Details

• Internal ID: 3505dc8c-a50a-4861-a026-cf6ab5144b73
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: 3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-6,9-diene
• InChI: InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h7,13,15,17-18H,6,8-12H2,1-5H3
• InChI Key: MYDLOFPLBYJMQD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂
• Molecular Weight: 272.50 g/mol
• Exact Mass: 272.250401021 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 6.14
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.9362	93.62%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.6746	67.46%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9189	91.89%
OATP1B3 inhibitior	+	0.9659	96.59%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5628	56.28%
P-glycoprotein inhibitior	-	0.7821	78.21%
P-glycoprotein substrate	-	0.7731	77.31%
CYP3A4 substrate	+	0.6034	60.34%
CYP2C9 substrate	-	0.7731	77.31%
CYP2D6 substrate	-	0.7252	72.52%
CYP3A4 inhibition	-	0.9267	92.67%
CYP2C9 inhibition	-	0.7215	72.15%
CYP2C19 inhibition	-	0.6971	69.71%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.7711	77.11%
CYP2C8 inhibition	-	0.6724	67.24%
CYP inhibitory promiscuity	-	0.7639	76.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Warning	0.4611	46.11%
Eye corrosion	-	0.8903	89.03%
Eye irritation	-	0.8421	84.21%
Skin irritation	+	0.5644	56.44%
Skin corrosion	-	0.9734	97.34%
Ames mutagenesis	-	0.8644	86.44%
Human Ether-a-go-go-Related Gene inhibition	+	0.7775	77.75%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6232	62.32%
skin sensitisation	+	0.8633	86.33%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6341	63.41%
Acute Oral Toxicity (c)	III	0.7493	74.93%
Estrogen receptor binding	-	0.7617	76.17%
Androgen receptor binding	-	0.4930	49.30%
Thyroid receptor binding	+	0.5296	52.96%
Glucocorticoid receptor binding	-	0.6029	60.29%
Aromatase binding	-	0.6640	66.40%
PPAR gamma	-	0.6129	61.29%
Honey bee toxicity	-	0.8048	80.48%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9952	99.52%

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	94.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.03%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.74%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.66%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.24%	93.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.98%	86.00%
CHEMBL2581	P07339	Cathepsin D	85.33%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.26%	100.00%
CHEMBL1871	P10275	Androgen Receptor	84.31%	96.43%
CHEMBL4444	P04070	Vitamin K-dependent protein C	83.93%	93.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.93%	96.38%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.69%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.66%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583500
• LOTUS: LTS0117950
• wikiData: Q104172165