(1S,2S,6S,7R,8S)-1,3,6-trimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene

Details

• Internal ID: f4d0971e-511a-4c94-968c-6d73c9f54ac4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,2S,6S,7R,8S)-1,3,6-trimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
• SMILES (Canonical): CC1=CCC2(C3C1C2(CCC3C(C)C)C)C
• SMILES (Isomeric): CC1=CC[C@]2([C@H]3[C@@H]1[C@@]2(CC[C@H]3C(C)C)C)C
• InChI: InChI=1S/C16H26/c1-10(2)12-7-9-15(4)13-11(3)6-8-16(15,5)14(12)13/h6,10,12-14H,7-9H2,1-5H3/t12-,13+,14+,15-,16-/m0/s1
• InChI Key: NWUNRENQMBWNPR-OTJKEOIZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆
• Molecular Weight: 218.38 g/mol
• Exact Mass: 218.203450829 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.66
• 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	+	0.9937	99.37%
Caco-2	+	0.8313	83.13%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.6660	66.60%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9293	92.93%
OATP1B3 inhibitior	+	0.8469	84.69%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7823	78.23%
P-glycoprotein inhibitior	-	0.9031	90.31%
P-glycoprotein substrate	-	0.8810	88.10%
CYP3A4 substrate	+	0.5208	52.08%
CYP2C9 substrate	-	0.7731	77.31%
CYP2D6 substrate	-	0.7252	72.52%
CYP3A4 inhibition	-	0.8154	81.54%
CYP2C9 inhibition	-	0.7495	74.95%
CYP2C19 inhibition	-	0.6030	60.30%
CYP2D6 inhibition	-	0.9357	93.57%
CYP1A2 inhibition	-	0.8192	81.92%
CYP2C8 inhibition	-	0.7907	79.07%
CYP inhibitory promiscuity	-	0.5379	53.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.4722	47.22%
Eye corrosion	-	0.9636	96.36%
Eye irritation	-	0.6434	64.34%
Skin irritation	-	0.6072	60.72%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	-	0.8023	80.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.4707	47.07%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6102	61.02%
skin sensitisation	+	0.8178	81.78%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7667	76.67%
Acute Oral Toxicity (c)	III	0.6985	69.85%
Estrogen receptor binding	-	0.7994	79.94%
Androgen receptor binding	+	0.6996	69.96%
Thyroid receptor binding	-	0.6923	69.23%
Glucocorticoid receptor binding	-	0.7786	77.86%
Aromatase binding	-	0.7582	75.82%
PPAR gamma	-	0.7495	74.95%
Honey bee toxicity	-	0.8712	87.12%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
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
CHEMBL1937	Q92769	Histone deacetylase 2	91.28%	94.75%
CHEMBL1871	P10275	Androgen Receptor	89.69%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.82%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.48%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.91%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.16%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.47%	97.25%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.45%	86.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.81%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.80%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.26%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.33%	85.30%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.95%	97.23%

Plants that contains it

• Endiandra baillonii

Cross-Links

• PubChem: 162899675
• LOTUS: LTS0201311
• wikiData: Q105186821