[(3S,4aR,6aS,6bS,8aR,12aR,14aR,14bR)-4,4,4a,6a,6b,8a,11,11,12a,14a,14b-undecamethyl-2,3,5,7,8,9,10,12,13,14-decahydro-1H-picen-3-yl] hexadecanoate

Details

• Internal ID: 2ecc0148-b1fa-468a-9872-87519a306e0c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,4aR,6aS,6bS,8aR,12aR,14aR,14bR)-4,4,4a,6a,6b,8a,11,11,12a,14a,14b-undecamethyl-2,3,5,7,8,9,10,12,13,14-decahydro-1H-picen-3-yl] hexadecanoate
• InChI: InChI=1S/C49H86O2/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-40(50)51-39-28-30-47(10)45(8)35-36-48(11)44(7,38(45)27-29-46(47,9)42(39,4)5)34-33-43(6)32-31-41(2,3)37-49(43,48)12/h27,39H,13-26,28-37H2,1-12H3/t39-,43+,44+,45-,46-,47+,48+,49+/m0/s1
• InChI Key: IUWIDOIIEYZXFX-CMLSFYELSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₈₆O₂
• Molecular Weight: 707.20 g/mol
• Exact Mass: 706.66278198 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 18.40
• Atomic LogP (AlogP): 15.37
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.7897	78.97%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5882	58.82%
OATP2B1 inhibitior	-	0.7130	71.30%
OATP1B1 inhibitior	+	0.8695	86.95%
OATP1B3 inhibitior	+	0.9632	96.32%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9617	96.17%
P-glycoprotein inhibitior	+	0.7253	72.53%
P-glycoprotein substrate	-	0.5284	52.84%
CYP3A4 substrate	+	0.6698	66.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8553	85.53%
CYP3A4 inhibition	-	0.7876	78.76%
CYP2C9 inhibition	-	0.8472	84.72%
CYP2C19 inhibition	+	0.7145	71.45%
CYP2D6 inhibition	-	0.9134	91.34%
CYP1A2 inhibition	-	0.9025	90.25%
CYP2C8 inhibition	+	0.6282	62.82%
CYP inhibitory promiscuity	-	0.5850	58.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.5112	51.12%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.8724	87.24%
Skin irritation	-	0.6018	60.18%
Skin corrosion	-	0.9862	98.62%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6688	66.88%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5176	51.76%
skin sensitisation	+	0.6354	63.54%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5706	57.06%
Acute Oral Toxicity (c)	III	0.8600	86.00%
Estrogen receptor binding	+	0.6539	65.39%
Androgen receptor binding	+	0.7605	76.05%
Thyroid receptor binding	+	0.5405	54.05%
Glucocorticoid receptor binding	+	0.6449	64.49%
Aromatase binding	+	0.6475	64.75%
PPAR gamma	+	0.6016	60.16%
Honey bee toxicity	-	0.9200	92.00%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.8168	81.68%
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	99.19%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	98.05%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.36%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.05%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.20%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	91.96%	92.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.49%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.87%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.76%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.22%	91.81%
CHEMBL221	P23219	Cyclooxygenase-1	87.98%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.46%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	87.20%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	86.89%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.15%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.54%	97.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.17%	85.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.18%	96.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.91%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.31%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.07%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.44%	95.56%
CHEMBL1871	P10275	Androgen Receptor	81.41%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.16%	89.00%

Plants that contains it

• Euphorbia guyoniana

Cross-Links

• PubChem: 162817218
• LOTUS: LTS0181994
• wikiData: Q105120877