(1S,2R,19R,22R,37R,40R,52R)-22-amino-5,15,43-trichloro-2,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-26-sulfooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid

Details

• Internal ID: 300f2771-3970-469a-b986-df3893095930
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (1S,2R,19R,22R,37R,40R,52R)-22-amino-5,15,43-trichloro-2,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-26-sulfooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid
• InChI: InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/t34-,43-,44?,45-,46-,47-,48+,49-/m1/s1
• InChI Key: HRGFAEUWEMDRRZ-WTWZBVEQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₄₄Cl₃N₇O₂₁S
• Molecular Weight: 1313.40 g/mol
• Exact Mass: 1311.137656 g/mol
• Topological Polar Surface Area (TPSA): 459.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 5.11
• H-Bond Acceptor: 20
• H-Bond Donor: 15
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6199	61.99%
Caco-2	-	0.8600	86.00%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Nucleus	0.3257	32.57%
OATP2B1 inhibitior	-	0.7181	71.81%
OATP1B1 inhibitior	+	0.8362	83.62%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9501	95.01%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.7406	74.06%
CYP3A4 substrate	+	0.7356	73.56%
CYP2C9 substrate	-	0.8014	80.14%
CYP2D6 substrate	-	0.7950	79.50%
CYP3A4 inhibition	-	0.8525	85.25%
CYP2C9 inhibition	-	0.7834	78.34%
CYP2C19 inhibition	-	0.7071	70.71%
CYP2D6 inhibition	-	0.8649	86.49%
CYP1A2 inhibition	-	0.6462	64.62%
CYP2C8 inhibition	+	0.8629	86.29%
CYP inhibitory promiscuity	-	0.8586	85.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.5792	57.92%
Carcinogenicity (trinary)	Non-required	0.6043	60.43%
Eye corrosion	-	0.9723	97.23%
Eye irritation	-	0.8977	89.77%
Skin irritation	-	0.7726	77.26%
Skin corrosion	-	0.9080	90.80%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6979	69.79%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8433	84.33%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6578	65.78%
Acute Oral Toxicity (c)	III	0.5852	58.52%
Estrogen receptor binding	+	0.7575	75.75%
Androgen receptor binding	+	0.7706	77.06%
Thyroid receptor binding	+	0.6398	63.98%
Glucocorticoid receptor binding	+	0.6516	65.16%
Aromatase binding	+	0.6244	62.44%
PPAR gamma	+	0.7545	75.45%
Honey bee toxicity	-	0.6477	64.77%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5903	59.03%
Fish aquatic toxicity	+	0.9617	96.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.18%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.52%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.47%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.60%	97.09%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	95.94%	97.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.99%	96.09%
CHEMBL3194	P02766	Transthyretin	94.98%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.88%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.62%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.49%	89.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	93.05%	95.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.30%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.31%	94.00%
CHEMBL217	P14416	Dopamine D2 receptor	90.29%	95.62%
CHEMBL2535	P11166	Glucose transporter	90.29%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	90.20%	91.19%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.39%	91.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.86%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.72%	86.33%
CHEMBL3384	Q16512	Protein kinase N1	86.55%	80.71%
CHEMBL238	Q01959	Dopamine transporter	86.52%	95.88%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.41%	93.40%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.33%	93.56%
CHEMBL2056	P21728	Dopamine D1 receptor	83.54%	91.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.47%	96.21%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.25%	92.29%
CHEMBL2104	Q99571	P2X purinoceptor 4	82.49%	97.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.79%	85.31%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.75%	95.69%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.71%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16129630
• LOTUS: LTS0104789
• wikiData: Q105110009