[(1R,2R,3S,5R,6S,7S,8R)-3-hydroxy-2,8-dimethyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1-tricyclo[5.3.0.02,6]decanyl] acetate

Details

• Internal ID: d9474adf-35ea-4608-a298-ec0e214f1573
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Spatane and 4,10-secospatane diterpenoids
• IUPAC Name: [(1R,2R,3S,5R,6S,7S,8R)-3-hydroxy-2,8-dimethyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1-tricyclo[5.3.0.02,6]decanyl] acetate
• InChI: InChI=1S/C22H34O3/c1-13(2)8-7-9-14(3)17-12-18(24)21(6)20(17)19-15(4)10-11-22(19,21)25-16(5)23/h8-9,15,17-20,24H,7,10-12H2,1-6H3/b14-9-/t15-,17+,18+,19+,20+,21+,22-/m1/s1
• InChI Key: UDHWEAKXOZWSLH-FAZGHSNFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₃
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.25079494 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.65
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.7553	75.53%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5942	59.42%
OATP2B1 inhibitior	-	0.8649	86.49%
OATP1B1 inhibitior	+	0.8901	89.01%
OATP1B3 inhibitior	+	0.8912	89.12%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.5574	55.74%
P-glycoprotein inhibitior	-	0.6555	65.55%
P-glycoprotein substrate	-	0.7621	76.21%
CYP3A4 substrate	+	0.6472	64.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8465	84.65%
CYP3A4 inhibition	-	0.8663	86.63%
CYP2C9 inhibition	-	0.6610	66.10%
CYP2C19 inhibition	-	0.7092	70.92%
CYP2D6 inhibition	-	0.9384	93.84%
CYP1A2 inhibition	-	0.6940	69.40%
CYP2C8 inhibition	-	0.6822	68.22%
CYP inhibitory promiscuity	-	0.8914	89.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5402	54.02%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9578	95.78%
Skin irritation	+	0.6373	63.73%
Skin corrosion	-	0.9234	92.34%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7166	71.66%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5441	54.41%
skin sensitisation	-	0.5859	58.59%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6672	66.72%
Acute Oral Toxicity (c)	III	0.3949	39.49%
Estrogen receptor binding	+	0.8332	83.32%
Androgen receptor binding	+	0.7274	72.74%
Thyroid receptor binding	+	0.6461	64.61%
Glucocorticoid receptor binding	+	0.7592	75.92%
Aromatase binding	+	0.6157	61.57%
PPAR gamma	+	0.6133	61.33%
Honey bee toxicity	-	0.7637	76.37%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5855	58.55%
Fish aquatic toxicity	+	0.9606	96.06%

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	96.79%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.96%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	93.92%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.91%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.79%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.21%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.48%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.28%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.54%	96.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.12%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	82.36%	91.19%
CHEMBL5028	O14672	ADAM10	81.36%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.49%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.06%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101587858
• LOTUS: LTS0054711
• wikiData: Q105270369