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

Details

• Internal ID: ff4b396e-33a1-4b90-b798-3008fa013d1d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,4aR,6aR,6aS,6bS,8aR,12aR,14aR,14bR)-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate
• InChI: InChI=1S/C46H82O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(47)49-38-26-27-43(7)35(41(38,4)5)24-28-44(8)36(43)25-29-46(48)37-34-40(2,3)30-31-42(37,6)32-33-45(44,46)9/h35-38,48H,10-34H2,1-9H3/t35-,36+,37+,38-,42+,43-,44+,45-,46-/m0/s1
• InChI Key: FWTRWEOVLCELMX-DJABKKCQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₈₂O₃
• Molecular Weight: 683.10 g/mol
• Exact Mass: 682.62639647 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 16.20
• Atomic LogP (AlogP): 13.40
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• 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	-	0.8040	80.40%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8061	80.61%
OATP2B1 inhibitior	-	0.5624	56.24%
OATP1B1 inhibitior	+	0.8394	83.94%
OATP1B3 inhibitior	+	0.9829	98.29%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9028	90.28%
P-glycoprotein inhibitior	+	0.6962	69.62%
P-glycoprotein substrate	-	0.6170	61.70%
CYP3A4 substrate	+	0.7028	70.28%
CYP2C9 substrate	-	0.6408	64.08%
CYP2D6 substrate	-	0.8633	86.33%
CYP3A4 inhibition	-	0.7353	73.53%
CYP2C9 inhibition	-	0.6665	66.65%
CYP2C19 inhibition	-	0.8418	84.18%
CYP2D6 inhibition	-	0.9597	95.97%
CYP1A2 inhibition	-	0.9266	92.66%
CYP2C8 inhibition	+	0.5275	52.75%
CYP inhibitory promiscuity	-	0.9024	90.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6855	68.55%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.8714	87.14%
Skin irritation	-	0.5307	53.07%
Skin corrosion	-	0.9506	95.06%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4346	43.46%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.7084	70.84%
skin sensitisation	-	0.5712	57.12%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7683	76.83%
Acute Oral Toxicity (c)	III	0.7273	72.73%
Estrogen receptor binding	+	0.6625	66.25%
Androgen receptor binding	+	0.6979	69.79%
Thyroid receptor binding	-	0.5456	54.56%
Glucocorticoid receptor binding	+	0.5728	57.28%
Aromatase binding	+	0.6127	61.27%
PPAR gamma	+	0.6001	60.01%
Honey bee toxicity	-	0.8680	86.80%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.8193	81.93%
Fish aquatic toxicity	+	0.9914	99.14%

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	98.14%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.31%	95.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.12%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.23%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	95.14%	90.17%
CHEMBL299	P17252	Protein kinase C alpha	93.48%	98.03%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.78%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	92.53%	92.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.25%	82.69%
CHEMBL240	Q12809	HERG	91.74%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.50%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.42%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.32%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.19%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.16%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.45%	96.38%
CHEMBL4302	P08183	P-glycoprotein 1	89.09%	92.98%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.07%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.83%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.77%	92.94%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.68%	85.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.52%	97.29%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.51%	91.81%
CHEMBL2996	Q05655	Protein kinase C delta	85.35%	97.79%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.14%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.05%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.14%	92.62%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.80%	82.50%
CHEMBL217	P14416	Dopamine D2 receptor	82.84%	95.62%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.04%	97.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.66%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.25%	100.00%
CHEMBL1871	P10275	Androgen Receptor	81.03%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.70%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	80.67%	91.19%

Plants that contains it

• Pentaclethra eetveldeana

Cross-Links

• PubChem: 10508767
• LOTUS: LTS0008630
• wikiData: Q104665174