[(1S,2S,6R,7R,8S,9R,10R,11S)-10,11-dihydroxy-2,6,8-trimethyl-2-tetracyclo[6.2.1.01,6.07,9]undecanyl]methyl acetate

Details

• Internal ID: c3d42f25-8bda-4843-aab2-bdfeb3da978d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [(1S,2S,6R,7R,8S,9R,10R,11S)-10,11-dihydroxy-2,6,8-trimethyl-2-tetracyclo[6.2.1.01,6.07,9]undecanyl]methyl acetate
• InChI: InChI=1S/C17H26O4/c1-9(18)21-8-14(2)6-5-7-15(3)11-10-12(19)17(14,15)13(20)16(10,11)4/h10-13,19-20H,5-8H2,1-4H3/t10-,11+,12+,13-,14+,15+,16+,17+/m0/s1
• InChI Key: KIBPNLSEEZDEIL-VWNZWFFTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9497	94.97%
Caco-2	+	0.5428	54.28%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7241	72.41%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.8942	89.42%
OATP1B3 inhibitior	+	0.9157	91.57%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7707	77.07%
P-glycoprotein inhibitior	-	0.8443	84.43%
P-glycoprotein substrate	-	0.8641	86.41%
CYP3A4 substrate	+	0.5867	58.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8250	82.50%
CYP3A4 inhibition	-	0.8765	87.65%
CYP2C9 inhibition	-	0.6448	64.48%
CYP2C19 inhibition	-	0.8277	82.77%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.7247	72.47%
CYP2C8 inhibition	-	0.7792	77.92%
CYP inhibitory promiscuity	-	0.7185	71.85%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6966	69.66%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.8252	82.52%
Skin irritation	-	0.5751	57.51%
Skin corrosion	-	0.9653	96.53%
Ames mutagenesis	-	0.7264	72.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.7099	70.99%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5459	54.59%
skin sensitisation	-	0.8634	86.34%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5960	59.60%
Acute Oral Toxicity (c)	III	0.4995	49.95%
Estrogen receptor binding	+	0.8097	80.97%
Androgen receptor binding	+	0.6816	68.16%
Thyroid receptor binding	+	0.5352	53.52%
Glucocorticoid receptor binding	-	0.4809	48.09%
Aromatase binding	+	0.7596	75.96%
PPAR gamma	+	0.6064	60.64%
Honey bee toxicity	-	0.9136	91.36%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5505	55.05%
Fish aquatic toxicity	+	0.9918	99.18%

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	97.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.91%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.94%	82.69%
CHEMBL2581	P07339	Cathepsin D	89.64%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.03%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.30%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.05%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.84%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.67%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.15%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.75%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.93%	91.19%
CHEMBL5028	O14672	ADAM10	80.34%	97.50%

Plants that contains it

• Reboulia hemisphaerica

Cross-Links

• PubChem: 162976986
• LOTUS: LTS0154611
• wikiData: Q105141428