1-[(6R)-6-[(2S,3R,4S,4aR,6S,8aS)-6-[(2S,3R,4aR,6R,8S,8aR)-6-[(2S,3S,4aR,6S,8S,8aS)-6-[(2S,3R,4aR,6R,8aS)-2-[(1R,3S,5R,7R,10S,12R,14S,16R,19S,21S,22S)-7-[(1E,3E,8E,10E,18E)-6-amino-19-chlorononadeca-1,3,8,10,18-pentaen-16-ynyl]-22-hydroxy-2,6,11,15,20-pentaoxapentacyclo[12.9.0.03,12.05,10.016,21]tricosan-19-yl]-3-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3,8-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-8-chloro-3,8-dihydroxy-3,4,4a,6,7,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3,4,5-trihydroxyoxan-2-yl]-11-chloro-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexadeca-13,15-diyne-2,4,6,7,8,9,10-heptol

Details

• Internal ID: c9f92308-10e4-4eaa-bc0a-e9a382ac8730
• IUPAC Name: 1-[(6R)-6-[(2S,3R,4S,4aR,6S,8aS)-6-[(2S,3R,4aR,6R,8S,8aR)-6-[(2S,3S,4aR,6S,8S,8aS)-6-[(2S,3R,4aR,6R,8aS)-2-[(1R,3S,5R,7R,10S,12R,14S,16R,19S,21S,22S)-7-[(1E,3E,8E,10E,18E)-6-amino-19-chlorononadeca-1,3,8,10,18-pentaen-16-ynyl]-22-hydroxy-2,6,11,15,20-pentaoxapentacyclo[12.9.0.03,12.05,10.016,21]tricosan-19-yl]-3-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3,8-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-8-chloro-3,8-dihydroxy-3,4,4a,6,7,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3,4,5-trihydroxyoxan-2-yl]-11-chloro-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexadeca-13,15-diyne-2,4,6,7,8,9,10-heptol
• InChI: InChI=1S/C96H140Cl3NO36/c1-3-4-15-23-47(98)74(109)78(113)79(114)75(110)48(102)34-49(103)86(136-95-84(119)77(112)73(43-101)133-95)50(104)37-69-76(111)80(115)81(116)92(132-69)93-83(118)82(117)91-61(131-93)31-30-60(130-91)88-54(108)39-71-94(135-88)96(99,120)42-72(127-71)90-53(107)38-70-89(134-90)52(106)35-63(126-70)56-26-27-57-62(122-56)33-44(2)85(128-57)58-28-29-59-87(129-58)51(105)36-64-66(124-59)41-67-68(125-64)40-65-55(123-67)25-24-46(121-65)22-18-14-17-21-45(100)20-16-12-10-8-6-5-7-9-11-13-19-32-97/h1,8,10,12,14,16-19,22,32,44-95,101-120H,5-7,9,20-21,23-31,33-43,100H2,2H3/b10-8+,16-12+,17-14+,22-18+,32-19+/t44-,45?,46+,47?,48?,49?,50?,51+,52+,53+,54-,55+,56-,57+,58+,59-,60+,61+,62-,63+,64-,65-,66+,67-,68+,69?,70-,71-,72-,73-,74?,75?,76?,77-,78?,79?,80?,81?,82+,83-,84+,85+,86?,87+,88+,89+,90+,91+,92-,93+,94-,95+,96-/m1/s1
• InChI Key: QFAVNGILKWYGMU-HVMZYDOZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₆H₁₄₀Cl₃NO₃₆
• Molecular Weight: 1990.50 g/mol
• Exact Mass: 1988.825418 g/mol
• Topological Polar Surface Area (TPSA): 578.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -1.80
• H-Bond Acceptor: 37
• H-Bond Donor: 21
• Rotatable Bonds: 31

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6930	69.30%
Caco-2	-	0.8588	85.88%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Lysosomes	0.4934	49.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8087	80.87%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9475	94.75%
P-glycoprotein inhibitior	+	0.7424	74.24%
P-glycoprotein substrate	+	0.8301	83.01%
CYP3A4 substrate	+	0.7576	75.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8396	83.96%
CYP3A4 inhibition	-	0.7798	77.98%
CYP2C9 inhibition	-	0.8095	80.95%
CYP2C19 inhibition	-	0.6791	67.91%
CYP2D6 inhibition	-	0.8320	83.20%
CYP1A2 inhibition	-	0.7477	74.77%
CYP2C8 inhibition	+	0.8568	85.68%
CYP inhibitory promiscuity	-	0.6268	62.68%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.4646	46.46%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.8971	89.71%
Skin irritation	-	0.7340	73.40%
Skin corrosion	-	0.9160	91.60%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7972	79.72%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8448	84.48%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7497	74.97%
Acute Oral Toxicity (c)	III	0.5399	53.99%
Estrogen receptor binding	+	0.7950	79.50%
Androgen receptor binding	+	0.7420	74.20%
Thyroid receptor binding	+	0.6543	65.43%
Glucocorticoid receptor binding	+	0.7785	77.85%
Aromatase binding	+	0.6429	64.29%
PPAR gamma	+	0.8267	82.67%
Honey bee toxicity	-	0.5853	58.53%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5545	55.45%
Fish aquatic toxicity	+	0.8606	86.06%

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	99.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.22%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	98.86%	95.58%
CHEMBL206	P03372	Estrogen receptor alpha	98.41%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.75%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.36%	95.93%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	96.31%	97.47%
CHEMBL221	P23219	Cyclooxygenase-1	95.82%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.30%	96.47%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.60%	92.86%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	93.64%	98.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.45%	95.71%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	93.26%	92.32%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.72%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.49%	92.94%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	92.38%	96.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.27%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.14%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.83%	96.61%
CHEMBL4581	P52732	Kinesin-like protein 1	91.80%	93.18%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.42%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.00%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.96%	95.89%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.74%	89.34%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.31%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.20%	99.17%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	88.79%	92.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.65%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.35%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.11%	89.05%
CHEMBL3785	Q8TDS4	Hydroxycarboxylic acid receptor 2	87.10%	94.05%
CHEMBL242	Q92731	Estrogen receptor beta	86.81%	98.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.75%	86.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.34%	95.83%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.62%	97.21%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.44%	91.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.04%	93.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.97%	82.38%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.66%	96.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.51%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.35%	100.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.24%	95.36%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.24%	97.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.72%	96.38%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.68%	98.33%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.03%	99.18%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	80.81%	95.52%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	80.13%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132524596
• LOTUS: LTS0168519
• wikiData: Q105248709