(1R,2S,3S,4R,7S,10S,11R)-3,11-dihydroxy-1-methoxy-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-6-carbaldehyde

Details

• Internal ID: ce53faa5-f8ce-4d32-a36d-0116fe8ab07c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
• IUPAC Name: (1R,2S,3S,4R,7S,10S,11R)-3,11-dihydroxy-1-methoxy-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-6-carbaldehyde
• InChI: InChI=1S/C21H32O4/c1-13(2)9-14-10-15(11-22)16-5-7-20(3)12-21(25-4,8-6-17(20)23)18(16)19(14)24/h9-11,14,16-19,23-24H,5-8,12H2,1-4H3/t14-,16-,17-,18+,19+,20+,21-/m1/s1
• InChI Key: TZRPXELZEHHLAX-HHTBEQNGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₄
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.23005950 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.5341	53.41%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7751	77.51%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.8354	83.54%
OATP1B3 inhibitior	+	0.8412	84.12%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6321	63.21%
BSEP inhibitior	-	0.6054	60.54%
P-glycoprotein inhibitior	-	0.7740	77.40%
P-glycoprotein substrate	-	0.6714	67.14%
CYP3A4 substrate	+	0.6490	64.90%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.8375	83.75%
CYP3A4 inhibition	-	0.7255	72.55%
CYP2C9 inhibition	-	0.5478	54.78%
CYP2C19 inhibition	-	0.6123	61.23%
CYP2D6 inhibition	-	0.9453	94.53%
CYP1A2 inhibition	-	0.6353	63.53%
CYP2C8 inhibition	+	0.5072	50.72%
CYP inhibitory promiscuity	-	0.9006	90.06%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Non-required	0.6126	61.26%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9662	96.62%
Skin irritation	-	0.5265	52.65%
Skin corrosion	-	0.9594	95.94%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3846	38.46%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.6620	66.20%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6162	61.62%
Acute Oral Toxicity (c)	I	0.3819	38.19%
Estrogen receptor binding	+	0.8587	85.87%
Androgen receptor binding	+	0.6707	67.07%
Thyroid receptor binding	-	0.4928	49.28%
Glucocorticoid receptor binding	+	0.7023	70.23%
Aromatase binding	+	0.6671	66.71%
PPAR gamma	+	0.6117	61.17%
Honey bee toxicity	-	0.6900	69.00%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	0.9872	98.72%

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	97.18%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.07%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.42%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.74%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.34%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.05%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.00%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.71%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.46%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.74%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.65%	95.89%
CHEMBL1871	P10275	Androgen Receptor	80.49%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.28%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21774653
• LOTUS: LTS0020666
• wikiData: Q105268351