CID 21581062

Details

• Internal ID: f13965a1-9b6c-433f-a5e0-39554332045b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(3S,3aS,5R,5aR,6R,7R,9R,9aR)-5-[(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-9-yl] (E,2R)-2-hydroxy-3-methylpent-3-enoate
• InChI: InChI=1S/C42H66O10/c1-13-25(6)35(45)38(47)52-32-20-31(39(7,8)48)40(9,17-16-33(43)49-12)36-29(51-37(46)34(44)24(4)5)21-41(10)28(14-15-30(41)42(32,36)11)26-19-27(50-22-26)18-23(2)3/h13,15,18,24,26-29,31-32,34-36,44-45,48H,14,16-17,19-22H2,1-12H3/b25-13+/t26-,27-,28+,29-,31+,32-,34-,35-,36-,40+,41+,42-/m1/s1
• InChI Key: GLVOJAKOZRRBTG-AAABUZGTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₆O₁₀
• Molecular Weight: 731.00 g/mol
• Exact Mass: 730.46559830 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.25
• H-Bond Acceptor: 10
• H-Bond Donor: 3
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9888	98.88%
Caco-2	-	0.8397	83.97%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9000	90.00%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.8391	83.91%
OATP1B3 inhibitior	+	0.8935	89.35%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7114	71.14%
BSEP inhibitior	+	0.9613	96.13%
P-glycoprotein inhibitior	+	0.7952	79.52%
P-glycoprotein substrate	+	0.7612	76.12%
CYP3A4 substrate	+	0.7396	73.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8607	86.07%
CYP3A4 inhibition	-	0.5056	50.56%
CYP2C9 inhibition	-	0.6622	66.22%
CYP2C19 inhibition	-	0.8579	85.79%
CYP2D6 inhibition	-	0.9285	92.85%
CYP1A2 inhibition	-	0.8047	80.47%
CYP2C8 inhibition	+	0.7524	75.24%
CYP inhibitory promiscuity	-	0.7010	70.10%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5452	54.52%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9156	91.56%
Skin irritation	-	0.5862	58.62%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4548	45.48%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5800	58.00%
skin sensitisation	-	0.9031	90.31%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6371	63.71%
Acute Oral Toxicity (c)	III	0.5032	50.32%
Estrogen receptor binding	+	0.7665	76.65%
Androgen receptor binding	+	0.7266	72.66%
Thyroid receptor binding	+	0.5619	56.19%
Glucocorticoid receptor binding	+	0.7865	78.65%
Aromatase binding	+	0.6766	67.66%
PPAR gamma	+	0.7701	77.01%
Honey bee toxicity	-	0.5688	56.88%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
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
CHEMBL4040	P28482	MAP kinase ERK2	100.00%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.96%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.90%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.88%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.26%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.10%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.11%	97.21%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	94.34%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.14%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	88.91%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.82%	100.00%
CHEMBL5028	O14672	ADAM10	88.62%	97.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.59%	85.31%
CHEMBL2581	P07339	Cathepsin D	88.26%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.25%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	86.23%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.90%	96.77%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.04%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.93%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.96%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.93%	97.09%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.75%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.60%	92.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.58%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.63%	96.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.23%	82.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.20%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.13%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.86%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.78%	96.90%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.09%	96.95%

Plants that contains it

• Aglaia argentea

Cross-Links

• PubChem: 21581062
• LOTUS: LTS0023526
• wikiData: Q105011350