Hlzjsqqupsxgen-yiddxwowsa-

Details

• Internal ID: 6d2d915a-a707-4643-93a3-bfc47b521e52
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: [(1R,4S,5S,6S,8R,11R)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate
• InChI: InChI=1S/C20H30O3/c1-7-12(2)16(22)23-17-18(4,5)14-9-8-13(3)20(14)11-10-15(21)19(17,20)6/h7,10-11,13-15,17,21H,8-9H2,1-6H3/b12-7-/t13-,14+,15+,17+,19+,20+/m1/s1
• InChI Key: HLZJSQQUPSXGEN-YIDDXWOWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 3.87
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• InChI=1/C20H30O3/c1-7-12(2)16(22)23-17-18(4,5)14-9-8-13(3)20(14)11-10-15(21)19(17,20)6/h7,10-11,13-15,17,21H,8-9H2,1-6H3/b12-7-/t13-,14+,15+,17+,19+,20+/m1/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.7029	70.29%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6251	62.51%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9001	90.01%
OATP1B3 inhibitior	+	0.9073	90.73%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6481	64.81%
P-glycoprotein inhibitior	-	0.7735	77.35%
P-glycoprotein substrate	-	0.7967	79.67%
CYP3A4 substrate	+	0.6043	60.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8748	87.48%
CYP3A4 inhibition	-	0.8875	88.75%
CYP2C9 inhibition	-	0.7585	75.85%
CYP2C19 inhibition	-	0.8123	81.23%
CYP2D6 inhibition	-	0.9253	92.53%
CYP1A2 inhibition	-	0.6034	60.34%
CYP2C8 inhibition	-	0.8316	83.16%
CYP inhibitory promiscuity	-	0.8986	89.86%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4638	46.38%
Eye corrosion	-	0.9734	97.34%
Eye irritation	-	0.9758	97.58%
Skin irritation	+	0.6967	69.67%
Skin corrosion	-	0.9207	92.07%
Ames mutagenesis	-	0.7732	77.32%
Human Ether-a-go-go-Related Gene inhibition	+	0.7276	72.76%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.6149	61.49%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6679	66.79%
Acute Oral Toxicity (c)	III	0.5884	58.84%
Estrogen receptor binding	+	0.8758	87.58%
Androgen receptor binding	+	0.5801	58.01%
Thyroid receptor binding	+	0.5672	56.72%
Glucocorticoid receptor binding	+	0.7446	74.46%
Aromatase binding	+	0.6582	65.82%
PPAR gamma	+	0.6695	66.95%
Honey bee toxicity	-	0.6396	63.96%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.9689	96.89%

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	95.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.80%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	88.59%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.06%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	87.39%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.97%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.96%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.31%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.88%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.59%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.31%	82.69%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.02%	91.24%

Plants that contains it

• Bethencourtia palmensis

Cross-Links

• PubChem: 21668659
• LOTUS: LTS0271409
• wikiData: Q105030411