Npc225869

Details

• Internal ID: d5eddd45-b8ce-488c-8d6e-a83c8584356c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate
• InChI: InChI=1S/C42H66O14/c1-11-20(2)37(47)54-34-35-39(7)15-13-26(53-29-19-28(48-9)32(23(5)50-29)55-38-31(46)33(49-10)30(45)22(4)51-38)18-25(39)12-16-41(35)42(56-41)17-14-27(21(3)43)40(42,8)36(34)52-24(6)44/h20,22-23,25-36,38,45-46H,11-19H2,1-10H3/t20?,22-,23-,25+,26+,27+,28-,29+,30-,31-,32-,33-,34+,35-,36-,38+,39+,40+,41+,42-/m1/s1
• InChI Key: HRSFCYYMBMDMOU-ZIAOJATMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₆O₁₄
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.44525677 g/mol
• Topological Polar Surface Area (TPSA): 178.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.02
• H-Bond Acceptor: 14
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

• 191729-45-0
• Tenacissimoside C
• [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate
• (3beta,5alpha,11alpha,12beta,14beta,17alpha)-12-(Acetyloxy)-3-[[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-beta-D-allopyranosyl)-3-O-methyl-beta-D-arabinohexopyranosyl]oxy]-8,14-epoxy-11-(2-methyl-1-oxobutoxy)pregnan-20-one
• HY-N0670
• s9037
• AKOS030526686
• CCG-270486
• CS-5519
• AS-76887

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8562	85.62%
Caco-2	-	0.8648	86.48%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6018	60.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8393	83.93%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8710	87.10%
P-glycoprotein inhibitior	+	0.7731	77.31%
P-glycoprotein substrate	+	0.6969	69.69%
CYP3A4 substrate	+	0.7384	73.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8749	87.49%
CYP3A4 inhibition	-	0.8475	84.75%
CYP2C9 inhibition	-	0.8710	87.10%
CYP2C19 inhibition	-	0.8762	87.62%
CYP2D6 inhibition	-	0.9430	94.30%
CYP1A2 inhibition	-	0.8515	85.15%
CYP2C8 inhibition	+	0.6060	60.60%
CYP inhibitory promiscuity	-	0.9413	94.13%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7011	70.11%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9108	91.08%
Skin irritation	-	0.6622	66.22%
Skin corrosion	-	0.9101	91.01%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7063	70.63%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.6101	61.01%
skin sensitisation	-	0.8765	87.65%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6332	63.32%
Acute Oral Toxicity (c)	I	0.3440	34.40%
Estrogen receptor binding	+	0.7613	76.13%
Androgen receptor binding	+	0.7364	73.64%
Thyroid receptor binding	-	0.5629	56.29%
Glucocorticoid receptor binding	+	0.7624	76.24%
Aromatase binding	+	0.6696	66.96%
PPAR gamma	+	0.7567	75.67%
Honey bee toxicity	-	0.6480	64.80%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5255	52.55%
Fish aquatic toxicity	+	0.9243	92.43%

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	98.48%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.17%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.69%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.19%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.84%	96.38%
CHEMBL2581	P07339	Cathepsin D	93.52%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.90%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.98%	96.77%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.98%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.63%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	91.32%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.26%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.72%	95.71%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	87.58%	95.36%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.56%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.47%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.57%	82.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.27%	95.71%
CHEMBL237	P41145	Kappa opioid receptor	85.81%	98.10%
CHEMBL5255	O00206	Toll-like receptor 4	85.65%	92.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.14%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.02%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.56%	89.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.43%	97.14%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.67%	97.31%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.62%	92.78%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.25%	94.33%
CHEMBL5028	O14672	ADAM10	82.81%	97.50%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.35%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.20%	94.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	81.10%	91.65%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.47%	97.28%

Plants that contains it

• Gongronemopsis tenacissima

Cross-Links

• PubChem: 75412560
• LOTUS: LTS0270654
• wikiData: Q104399252