ansacarbamitocin D

Details

• Internal ID: dfa560d4-c34c-4550-86cb-15d2fddbad82
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-9-[(2S,3S,4S,5R,6S)-5-carbamoyloxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-11-chloro-12,21-dihydroxy-20-methoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-methylcarbamate
• SMILES (Canonical): CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)O)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)NC)C5C(C(C(C(O5)CO)OC(=O)N)O)O)C)OC)(NC(=O)O2)O
• SMILES (Isomeric): C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)O)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)NC)[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)OC(=O)N)O)O)\C)OC)(NC(=O)O2)O
• InChI: InChI=1S/C35H47ClN4O15/c1-15-7-6-8-22(50-5)35(49)13-20(52-33(48)39-35)16(2)29-34(3,55-29)23(53-32(47)38-4)12-24(43)40(18-10-17(9-15)11-19(42)25(18)36)30-27(45)26(44)28(54-31(37)46)21(14-41)51-30/h6-8,10-11,16,20-23,26-30,41-42,44-45,49H,9,12-14H2,1-5H3,(H2,37,46)(H,38,47)(H,39,48)/b8-6+,15-7+/t16-,20+,21+,22-,23+,26+,27+,28+,29+,30+,34+,35+/m1/s1
• InChI Key: XPIJOLPXNNKWBT-VEGPDJPXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₇ClN₄O₁₅
• Molecular Weight: 799.20 g/mol
• Exact Mass: 798.2726445 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): 0.45
• H-Bond Acceptor: 15
• H-Bond Donor: 8
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8515	85.15%
Caco-2	-	0.8603	86.03%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5664	56.64%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8237	82.37%
OATP1B3 inhibitior	+	0.9361	93.61%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9515	95.15%
P-glycoprotein inhibitior	+	0.7580	75.80%
P-glycoprotein substrate	+	0.7972	79.72%
CYP3A4 substrate	+	0.7442	74.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8537	85.37%
CYP3A4 inhibition	-	0.8235	82.35%
CYP2C9 inhibition	-	0.7939	79.39%
CYP2C19 inhibition	-	0.7909	79.09%
CYP2D6 inhibition	-	0.8730	87.30%
CYP1A2 inhibition	-	0.8309	83.09%
CYP2C8 inhibition	+	0.7399	73.99%
CYP inhibitory promiscuity	-	0.9146	91.46%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.4601	46.01%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.9150	91.50%
Skin irritation	-	0.7639	76.39%
Skin corrosion	-	0.9170	91.70%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6414	64.14%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5429	54.29%
skin sensitisation	-	0.8315	83.15%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.5911	59.11%
Acute Oral Toxicity (c)	III	0.5949	59.49%
Estrogen receptor binding	+	0.8380	83.80%
Androgen receptor binding	+	0.7271	72.71%
Thyroid receptor binding	+	0.6068	60.68%
Glucocorticoid receptor binding	+	0.7670	76.70%
Aromatase binding	+	0.6417	64.17%
PPAR gamma	+	0.7990	79.90%
Honey bee toxicity	-	0.5532	55.32%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9701	97.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL220	P22303	Acetylcholinesterase	99.91%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.40%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.95%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	97.92%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.48%	85.14%
CHEMBL261	P00915	Carbonic anhydrase I	95.46%	96.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.89%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.40%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.31%	96.21%
CHEMBL3401	O75469	Pregnane X receptor	92.57%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.33%	94.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.91%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.72%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.46%	95.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.19%	91.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.56%	91.07%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.48%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	87.36%	95.00%
CHEMBL4208	P20618	Proteasome component C5	86.81%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.16%	98.95%
CHEMBL2243	O00519	Anandamide amidohydrolase	85.07%	97.53%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.17%	97.14%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.80%	92.32%
CHEMBL340	P08684	Cytochrome P450 3A4	82.49%	91.19%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.48%	96.90%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.98%	85.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.46%	91.24%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.00%	93.03%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	80.63%	97.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.24%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101443099
• LOTUS: LTS0135085
• wikiData: Q77386622