[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 5-(2-hydroxy-2,6,6-trimethylcyclohexyl)-3-methylpentanoate

Details

• Internal ID: 7e8c90c6-c812-4752-837a-b316c0f41a41
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 5-(2-hydroxy-2,6,6-trimethylcyclohexyl)-3-methylpentanoate
• InChI: InChI=1S/C36H60O5/c1-25(22-31(37)40-9)12-15-28-27(3)14-17-30-34(6,19-11-20-35(28,30)7)24-41-32(38)23-26(2)13-16-29-33(4,5)18-10-21-36(29,8)39/h22,26,28-30,39H,3,10-21,23-24H2,1-2,4-9H3
• InChI Key: DRUXKTIMBHAQLX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀O₅
• Molecular Weight: 572.90 g/mol
• Exact Mass: 572.44407501 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 9.40
• Atomic LogP (AlogP): 8.59
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	-	0.7269	72.69%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9032	90.32%
OATP2B1 inhibitior	-	0.5748	57.48%
OATP1B1 inhibitior	+	0.8354	83.54%
OATP1B3 inhibitior	+	0.8326	83.26%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5614	56.14%
BSEP inhibitior	+	0.9671	96.71%
P-glycoprotein inhibitior	+	0.7399	73.99%
P-glycoprotein substrate	+	0.6140	61.40%
CYP3A4 substrate	+	0.7189	71.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9171	91.71%
CYP3A4 inhibition	-	0.5763	57.63%
CYP2C9 inhibition	-	0.6810	68.10%
CYP2C19 inhibition	-	0.8230	82.30%
CYP2D6 inhibition	-	0.9452	94.52%
CYP1A2 inhibition	-	0.8295	82.95%
CYP2C8 inhibition	+	0.6494	64.94%
CYP inhibitory promiscuity	-	0.9013	90.13%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7178	71.78%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9100	91.00%
Skin irritation	-	0.5670	56.70%
Skin corrosion	-	0.9696	96.96%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7303	73.03%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6822	68.22%
skin sensitisation	-	0.7602	76.02%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6077	60.77%
Acute Oral Toxicity (c)	III	0.7589	75.89%
Estrogen receptor binding	+	0.7173	71.73%
Androgen receptor binding	+	0.7054	70.54%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7350	73.50%
Aromatase binding	+	0.6566	65.66%
PPAR gamma	+	0.6459	64.59%
Honey bee toxicity	-	0.7348	73.48%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9971	99.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.17%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.54%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.84%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.20%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.83%	96.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.46%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.55%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.30%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.43%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.77%	91.19%
CHEMBL2581	P07339	Cathepsin D	86.74%	98.95%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.29%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.97%	92.62%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	85.49%	89.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.27%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.00%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.89%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.81%	97.09%
CHEMBL5028	O14672	ADAM10	83.35%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.10%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.01%	91.24%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.10%	89.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.38%	96.61%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.19%	97.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.16%	95.71%

Plants that contains it

• Copaifera paupera

Cross-Links

• PubChem: 162906279
• LOTUS: LTS0216658
• wikiData: Q104987661