Methyl 5,9-dimethyl-15-(3-methylbutanoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

Details

• Internal ID: 951da04e-7b22-4527-aa07-f102e6ed6e12
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: methyl 5,9-dimethyl-15-(3-methylbutanoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• SMILES (Canonical): CC(C)CC(=O)OC1C(=C)C2CCC3C1(C2)CCC4C3(CCCC4(C)C(=O)OC)C
• SMILES (Isomeric): CC(C)CC(=O)OC1C(=C)C2CCC3C1(C2)CCC4C3(CCCC4(C)C(=O)OC)C
• InChI: InChI=1S/C26H40O4/c1-16(2)14-21(27)30-22-17(3)18-8-9-20-24(4)11-7-12-25(5,23(28)29-6)19(24)10-13-26(20,22)15-18/h16,18-20,22H,3,7-15H2,1-2,4-6H3
• InChI Key: REIKWQJSNFFARX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₄
• Molecular Weight: 416.60 g/mol
• Exact Mass: 416.29265975 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.70
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.6324	63.24%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7692	76.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8693	86.93%
OATP1B3 inhibitior	-	0.3340	33.40%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6711	67.11%
P-glycoprotein inhibitior	+	0.6930	69.30%
P-glycoprotein substrate	+	0.5270	52.70%
CYP3A4 substrate	+	0.6687	66.87%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	-	0.6879	68.79%
CYP2C9 inhibition	-	0.7622	76.22%
CYP2C19 inhibition	-	0.8045	80.45%
CYP2D6 inhibition	-	0.9570	95.70%
CYP1A2 inhibition	-	0.8910	89.10%
CYP2C8 inhibition	-	0.7749	77.49%
CYP inhibitory promiscuity	-	0.8266	82.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9320	93.20%
Carcinogenicity (trinary)	Non-required	0.6776	67.76%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.8721	87.21%
Skin irritation	-	0.5764	57.64%
Skin corrosion	-	0.9696	96.96%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3958	39.58%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.6696	66.96%
skin sensitisation	-	0.6932	69.32%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7817	78.17%
Acute Oral Toxicity (c)	III	0.6963	69.63%
Estrogen receptor binding	+	0.8226	82.26%
Androgen receptor binding	+	0.6410	64.10%
Thyroid receptor binding	+	0.6806	68.06%
Glucocorticoid receptor binding	+	0.8414	84.14%
Aromatase binding	+	0.7388	73.88%
PPAR gamma	+	0.6568	65.68%
Honey bee toxicity	-	0.8012	80.12%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.96%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.38%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.16%	96.38%
CHEMBL2581	P07339	Cathepsin D	94.05%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.64%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.08%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.16%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.86%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.25%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	87.12%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.00%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.41%	96.47%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.07%	91.07%
CHEMBL268	P43235	Cathepsin K	83.91%	96.85%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.87%	92.62%
CHEMBL1075317	P61964	WD repeat-containing protein 5	83.58%	96.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.30%	89.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.72%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	82.49%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.19%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	81.90%	92.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.52%	95.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.47%	96.77%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.02%	100.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.79%	94.00%
CHEMBL5028	O14672	ADAM10	80.21%	97.50%

Plants that contains it

• Disynaphia multicrenulata

Cross-Links

• PubChem: 162918294
• LOTUS: LTS0239528
• wikiData: Q105234885