[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate

Details

• Internal ID: 2ca3d76b-8b04-41d0-9d44-c17de221b181
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OCC1(CCCC2(C1CCC3=C2C=CC(=C3)C(C)C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OC[C@@]1(CCC[C@]2([C@H]1CCC3=C2C=CC(=C3)C(C)C)C)C
• InChI: InChI=1S/C36H60O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-34(37)38-28-35(4)25-19-26-36(5)32-23-21-30(29(2)3)27-31(32)22-24-33(35)36/h21,23,27,29,33H,6-20,22,24-26,28H2,1-5H3/t33-,35-,36+/m0/s1
• InChI Key: NUXOECWZEZNHAV-REAFWAPUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀O₂
• Molecular Weight: 524.90 g/mol
• Exact Mass: 524.45933115 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 13.60
• Atomic LogP (AlogP): 10.84
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 17

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	-	0.5763	57.63%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5463	54.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8416	84.16%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9670	96.70%
P-glycoprotein inhibitior	+	0.7083	70.83%
P-glycoprotein substrate	+	0.5452	54.52%
CYP3A4 substrate	+	0.6479	64.79%
CYP2C9 substrate	+	0.5862	58.62%
CYP2D6 substrate	-	0.8169	81.69%
CYP3A4 inhibition	-	0.8849	88.49%
CYP2C9 inhibition	-	0.5752	57.52%
CYP2C19 inhibition	+	0.7009	70.09%
CYP2D6 inhibition	-	0.8200	82.00%
CYP1A2 inhibition	-	0.5703	57.03%
CYP2C8 inhibition	+	0.6054	60.54%
CYP inhibitory promiscuity	-	0.5512	55.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5158	51.58%
Eye corrosion	-	0.9393	93.93%
Eye irritation	-	0.8715	87.15%
Skin irritation	-	0.9026	90.26%
Skin corrosion	-	0.9915	99.15%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3723	37.23%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.7323	73.23%
skin sensitisation	-	0.6815	68.15%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5562	55.62%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.9693	96.93%
Acute Oral Toxicity (c)	III	0.6101	61.01%
Estrogen receptor binding	+	0.6572	65.72%
Androgen receptor binding	+	0.6254	62.54%
Thyroid receptor binding	-	0.5315	53.15%
Glucocorticoid receptor binding	+	0.6278	62.78%
Aromatase binding	+	0.5437	54.37%
PPAR gamma	-	0.5252	52.52%
Honey bee toxicity	-	0.8733	87.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7093	70.93%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.42%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.95%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.44%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.41%	99.17%
CHEMBL240	Q12809	HERG	92.31%	89.76%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.75%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.34%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.12%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.95%	90.71%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.94%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.45%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.19%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.18%	95.17%
CHEMBL2996	Q05655	Protein kinase C delta	89.11%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.52%	82.69%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	88.14%	89.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.92%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	86.99%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.94%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.68%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.80%	95.56%
CHEMBL268	P43235	Cathepsin K	83.65%	96.85%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.61%	86.33%
CHEMBL2535	P11166	Glucose transporter	81.33%	98.75%
CHEMBL5028	O14672	ADAM10	80.46%	97.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.36%	94.00%

Plants that contains it

• Juniperus brevifolia

Cross-Links

• PubChem: 101840047
• LOTUS: LTS0002733
• wikiData: Q105186088