CID 163030249

Details

• Internal ID: 197c5a40-ee14-433d-bdcd-49c285b79ab3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
• SMILES (Canonical): CCCCCCCCCCCCCC(=O)OC(CC(C)O)CC(C)(C)C(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCC(=O)OC(CC(C)O)CC(C)(C)C(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C)C
• InChI: InChI=1S/C54H84O6/c1-12-13-14-15-16-17-18-19-20-21-22-33-51(58)60-48(38-46(6)55)41-53(9,10)50(57)37-35-45(5)32-26-30-43(3)28-24-23-27-42(2)29-25-31-44(4)34-36-49-52(7,8)39-47(56)40-54(49,11)59/h23-32,34-35,37,46-48,55-56,59H,12-22,33,38-41H2,1-11H3
• InChI Key: XPBKYMYRPVHTAU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₄O₆
• Molecular Weight: 829.20 g/mol
• Exact Mass: 828.62679039 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 15.10
• Atomic LogP (AlogP): 13.38
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9687	96.87%
Caco-2	-	0.8464	84.64%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8215	82.15%
OATP2B1 inhibitior	-	0.7141	71.41%
OATP1B1 inhibitior	+	0.8092	80.92%
OATP1B3 inhibitior	+	0.8992	89.92%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.7682	76.82%
P-glycoprotein substrate	+	0.7457	74.57%
CYP3A4 substrate	+	0.7050	70.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8913	89.13%
CYP3A4 inhibition	+	0.5313	53.13%
CYP2C9 inhibition	-	0.7471	74.71%
CYP2C19 inhibition	-	0.7480	74.80%
CYP2D6 inhibition	-	0.8979	89.79%
CYP1A2 inhibition	-	0.9062	90.62%
CYP2C8 inhibition	+	0.6653	66.53%
CYP inhibitory promiscuity	-	0.8594	85.94%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.6975	69.75%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9056	90.56%
Skin irritation	+	0.5059	50.59%
Skin corrosion	-	0.9679	96.79%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8501	85.01%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6104	61.04%
skin sensitisation	-	0.6119	61.19%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5106	51.06%
Acute Oral Toxicity (c)	I	0.4122	41.22%
Estrogen receptor binding	+	0.8207	82.07%
Androgen receptor binding	+	0.6665	66.65%
Thyroid receptor binding	+	0.6187	61.87%
Glucocorticoid receptor binding	+	0.7856	78.56%
Aromatase binding	-	0.5120	51.20%
PPAR gamma	+	0.7611	76.11%
Honey bee toxicity	-	0.7730	77.30%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6318	63.18%
Fish aquatic toxicity	+	0.9946	99.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.15%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.58%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.99%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.55%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	94.87%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	94.24%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.48%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.12%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.02%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.95%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.41%	92.86%
CHEMBL230	P35354	Cyclooxygenase-2	91.26%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.78%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.47%	85.94%
CHEMBL299	P17252	Protein kinase C alpha	87.75%	98.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.69%	96.47%
CHEMBL5255	O00206	Toll-like receptor 4	86.12%	92.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.73%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.59%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.65%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.34%	96.61%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.02%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.31%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.67%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.66%	96.90%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.93%	95.50%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.28%	92.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.37%	100.00%

Plants that contains it

• Pittosporum tobira

Cross-Links

• PubChem: 163030249
• LOTUS: LTS0047394
• wikiData: Q105338126