CID 21581063

Details

• Internal ID: 78296244-9b93-414f-adfc-9fcb1c340140
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(3S,3aS,5R,5aR,6R,7R,9R,9aR)-9-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-enyl)oxolan-3-yl]-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-5-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
• InChI: InChI=1S/C42H68O10/c1-13-25(6)35(45)38(47)51-29-21-41(10)28(26-19-27(50-22-26)18-23(2)3)14-15-30(41)42(11)32(52-37(46)34(44)24(4)5)20-31(39(7,8)48)40(9,36(29)42)17-16-33(43)49-12/h15,18,24-29,31-32,34-36,44-45,48H,13-14,16-17,19-22H2,1-12H3/t25-,26-,27-,28+,29-,31+,32-,34-,35-,36-,40+,41+,42-/m1/s1
• InChI Key: QLMYBZIYENWLSH-FVHJTZQKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₀
• Molecular Weight: 733.00 g/mol
• Exact Mass: 732.48124836 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.33
• H-Bond Acceptor: 10
• H-Bond Donor: 3
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	-	0.8384	83.84%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8829	88.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8346	83.46%
OATP1B3 inhibitior	+	0.9298	92.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7114	71.14%
BSEP inhibitior	+	0.9537	95.37%
P-glycoprotein inhibitior	+	0.7918	79.18%
P-glycoprotein substrate	+	0.7775	77.75%
CYP3A4 substrate	+	0.7295	72.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8607	86.07%
CYP3A4 inhibition	+	0.6937	69.37%
CYP2C9 inhibition	-	0.6268	62.68%
CYP2C19 inhibition	-	0.8081	80.81%
CYP2D6 inhibition	-	0.9090	90.90%
CYP1A2 inhibition	-	0.8039	80.39%
CYP2C8 inhibition	+	0.7596	75.96%
CYP inhibitory promiscuity	-	0.5628	56.28%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5316	53.16%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9135	91.35%
Skin irritation	-	0.5578	55.78%
Skin corrosion	-	0.9460	94.60%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4805	48.05%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5175	51.75%
skin sensitisation	-	0.9009	90.09%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8363	83.63%
Acute Oral Toxicity (c)	III	0.4835	48.35%
Estrogen receptor binding	+	0.7579	75.79%
Androgen receptor binding	+	0.7288	72.88%
Thyroid receptor binding	+	0.5228	52.28%
Glucocorticoid receptor binding	+	0.7964	79.64%
Aromatase binding	+	0.6745	67.45%
PPAR gamma	+	0.7535	75.35%
Honey bee toxicity	-	0.5987	59.87%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9963	99.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.99%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.17%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.39%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.34%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.05%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.11%	97.21%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.93%	91.07%
CHEMBL2581	P07339	Cathepsin D	91.77%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.52%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.50%	97.14%
CHEMBL5028	O14672	ADAM10	88.89%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.74%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.42%	96.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.62%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	86.25%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.23%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	85.14%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.96%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.74%	96.77%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.24%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.01%	92.62%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.63%	95.17%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.47%	82.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.83%	89.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.82%	94.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.44%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.25%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	81.13%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.04%	86.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.42%	97.28%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.40%	95.89%

Plants that contains it

• Aglaia argentea

Cross-Links

• PubChem: 21581063
• LOTUS: LTS0249737
• wikiData: Q105223667