1,5,8-Trimethyl-8-(6-methylhepta-2,5-dien-2-yl)tricyclo[5.3.0.02,6]decane

Details

• Internal ID: 4fe28cb5-017a-42c7-9f00-99bc378e8e22
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Spatane and 4,10-secospatane diterpenoids
• IUPAC Name: 1,5,8-trimethyl-8-(6-methylhepta-2,5-dien-2-yl)tricyclo[5.3.0.02,6]decane
• SMILES (Canonical): CC1CCC2C1C3C2(CCC3(C)C(=CCC=C(C)C)C)C
• SMILES (Isomeric): CC1CCC2C1C3C2(CCC3(C)C(=CCC=C(C)C)C)C
• InChI: InChI=1S/C21H34/c1-14(2)8-7-9-16(4)20(5)12-13-21(6)17-11-10-15(3)18(17)19(20)21/h8-9,15,17-19H,7,10-13H2,1-6H3
• InChI Key: SHNCISVMNQCDHY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄
• Molecular Weight: 286.50 g/mol
• Exact Mass: 286.266051085 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 6.39
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.9237	92.37%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.5675	56.75%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.8877	88.77%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.4936	49.36%
P-glycoprotein inhibitior	-	0.7489	74.89%
P-glycoprotein substrate	-	0.8336	83.36%
CYP3A4 substrate	+	0.6083	60.83%
CYP2C9 substrate	-	0.7731	77.31%
CYP2D6 substrate	-	0.7252	72.52%
CYP3A4 inhibition	-	0.9140	91.40%
CYP2C9 inhibition	-	0.7372	73.72%
CYP2C19 inhibition	-	0.7528	75.28%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	-	0.7076	70.76%
CYP2C8 inhibition	-	0.7954	79.54%
CYP inhibitory promiscuity	-	0.7136	71.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.4753	47.53%
Eye corrosion	-	0.9075	90.75%
Eye irritation	-	0.9528	95.28%
Skin irritation	+	0.6107	61.07%
Skin corrosion	-	0.9612	96.12%
Ames mutagenesis	-	0.8107	81.07%
Human Ether-a-go-go-Related Gene inhibition	+	0.6998	69.98%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5598	55.98%
skin sensitisation	+	0.8188	81.88%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7899	78.99%
Acute Oral Toxicity (c)	III	0.8314	83.14%
Estrogen receptor binding	+	0.6763	67.63%
Androgen receptor binding	+	0.6292	62.92%
Thyroid receptor binding	+	0.6917	69.17%
Glucocorticoid receptor binding	+	0.5834	58.34%
Aromatase binding	-	0.4856	48.56%
PPAR gamma	+	0.7123	71.23%
Honey bee toxicity	-	0.8618	86.18%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9951	99.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.85%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.57%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.19%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.95%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	90.27%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.42%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.62%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.40%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.65%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.60%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.54%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.26%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.94%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.56%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163034185
• LOTUS: LTS0166413
• wikiData: Q105253081