Methyl 5,9-dimethyl-12-(3-methylbutanoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

Details

• Internal ID: 84f1e603-8ca6-42cb-b927-06a0ffbef33c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: methyl 5,9-dimethyl-12-(3-methylbutanoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• SMILES (Canonical): CC(C)CC(=O)OC1CC2C3(CCCC(C3CCC24CC1C(=C)C4)(C)C(=O)OC)C
• SMILES (Isomeric): CC(C)CC(=O)OC1CC2C3(CCCC(C3CCC24CC1C(=C)C4)(C)C(=O)OC)C
• InChI: InChI=1S/C26H40O4/c1-16(2)12-22(27)30-19-13-21-24(4)9-7-10-25(5,23(28)29-6)20(24)8-11-26(21)14-17(3)18(19)15-26/h16,18-21H,3,7-15H2,1-2,4-6H3
• InChI Key: OGSQHOGHSZZONZ-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	+	0.9926	99.26%
Caco-2	+	0.5789	57.89%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7448	74.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8529	85.29%
OATP1B3 inhibitior	-	0.2636	26.36%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5487	54.87%
P-glycoprotein inhibitior	+	0.7059	70.59%
P-glycoprotein substrate	+	0.5137	51.37%
CYP3A4 substrate	+	0.6944	69.44%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	-	0.7565	75.65%
CYP2C9 inhibition	-	0.7245	72.45%
CYP2C19 inhibition	-	0.7746	77.46%
CYP2D6 inhibition	-	0.9485	94.85%
CYP1A2 inhibition	-	0.8941	89.41%
CYP2C8 inhibition	-	0.6589	65.89%
CYP inhibitory promiscuity	-	0.8595	85.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9220	92.20%
Carcinogenicity (trinary)	Non-required	0.6747	67.47%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.8849	88.49%
Skin irritation	-	0.6352	63.52%
Skin corrosion	-	0.9741	97.41%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5197	51.97%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.6976	69.76%
skin sensitisation	-	0.6623	66.23%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6682	66.82%
Acute Oral Toxicity (c)	III	0.7466	74.66%
Estrogen receptor binding	+	0.8140	81.40%
Androgen receptor binding	+	0.6466	64.66%
Thyroid receptor binding	+	0.6235	62.35%
Glucocorticoid receptor binding	+	0.8388	83.88%
Aromatase binding	+	0.6793	67.93%
PPAR gamma	+	0.6401	64.01%
Honey bee toxicity	-	0.7749	77.49%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
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	97.31%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.15%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.30%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.38%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.63%	91.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.61%	91.07%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.54%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.60%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.84%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	84.65%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.18%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.86%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.80%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.57%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.03%	93.03%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.82%	94.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.82%	95.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.67%	89.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.99%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.73%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.44%	82.69%
CHEMBL268	P43235	Cathepsin K	81.14%	96.85%
CHEMBL5255	O00206	Toll-like receptor 4	80.39%	92.50%

Plants that contains it

• Milleria quinqueflora

Cross-Links

• PubChem: 163042904
• LOTUS: LTS0199650
• wikiData: Q105191826