CDA1b

Details

• Internal ID: 3400c5bc-a63e-4c9e-a63b-a76080faf669
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-[(3S,6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(1S)-2-amino-2-oxo-1-phosphonooxyethyl]-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[(2S)-3-hydroxy-2-[(3-propyloxirane-2-carbonyl)amino]propanoyl]amino]-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid
• InChI: InChI=1S/C66H79N14O29P/c1-3-8-44-53(108-44)65(102)77-43(27-81)61(98)79-50-28(2)107-66(103)42(20-31-25-69-36-12-7-5-10-34(31)36)76-57(94)37(17-18-46(84)85)71-64(101)52(54(55(67)92)109-110(104,105)106)78-45(83)26-70-56(93)39(21-47(86)87)75-63(100)51(29-13-15-32(82)16-14-29)80-60(97)41(23-49(90)91)73-59(96)40(22-48(88)89)72-58(95)38(74-62(50)99)19-30-24-68-35-11-6-4-9-33(30)35/h4-7,9-16,24-25,28,37-44,50-54,68-69,81-82H,3,8,17-23,26-27H2,1-2H3,(H2,67,92)(H,70,93)(H,71,101)(H,72,95)(H,73,96)(H,74,99)(H,75,100)(H,76,94)(H,77,102)(H,78,83)(H,79,98)(H,80,97)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,104,105,106)/t28-,37+,38-,39+,40+,41+,42+,43+,44?,50+,51-,52-,53?,54+/m1/s1
• InChI Key: LUYIOBWFMDELAR-NMJWYASFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₆H₇₉N₁₄O₂₉P
• Molecular Weight: 1563.40 g/mol
• Exact Mass: 1562.48749954 g/mol
• Topological Polar Surface Area (TPSA): 690.00 Ų
• XlogP: -4.60
• Atomic LogP (AlogP): -5.77
• H-Bond Acceptor: 23
• H-Bond Donor: 22
• Rotatable Bonds: 25

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7934	79.34%
Caco-2	-	0.8624	86.24%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.3212	32.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8191	81.91%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	0.8609	86.09%
OCT2 inhibitior	-	0.7349	73.49%
BSEP inhibitior	+	0.9679	96.79%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8594	85.94%
CYP3A4 substrate	+	0.7507	75.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8471	84.71%
CYP3A4 inhibition	-	0.6271	62.71%
CYP2C9 inhibition	-	0.7823	78.23%
CYP2C19 inhibition	-	0.7366	73.66%
CYP2D6 inhibition	-	0.8346	83.46%
CYP1A2 inhibition	-	0.7599	75.99%
CYP2C8 inhibition	+	0.8192	81.92%
CYP inhibitory promiscuity	-	0.6566	65.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5510	55.10%
Eye corrosion	-	0.9798	97.98%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.7644	76.44%
Skin corrosion	-	0.9190	91.90%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7275	72.75%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.5481	54.81%
skin sensitisation	-	0.8427	84.27%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6027	60.27%
Acute Oral Toxicity (c)	III	0.5325	53.25%
Estrogen receptor binding	+	0.5632	56.32%
Androgen receptor binding	+	0.7572	75.72%
Thyroid receptor binding	+	0.7554	75.54%
Glucocorticoid receptor binding	+	0.7887	78.87%
Aromatase binding	+	0.7692	76.92%
PPAR gamma	+	0.7385	73.85%
Honey bee toxicity	-	0.6340	63.40%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8698	86.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.28%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.89%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	98.70%	93.10%
CHEMBL255	P29275	Adenosine A2b receptor	97.28%	98.59%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.84%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.30%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	96.02%	91.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.80%	97.09%
CHEMBL3837	P07711	Cathepsin L	95.37%	96.61%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	94.37%	91.81%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.87%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.12%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.21%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.90%	89.00%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	88.77%	96.11%
CHEMBL340	P08684	Cytochrome P450 3A4	88.73%	91.19%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.63%	83.10%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	88.50%	97.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.50%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.26%	88.56%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	87.21%	94.01%
CHEMBL3401	O75469	Pregnane X receptor	85.86%	94.73%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.91%	82.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.07%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.77%	95.83%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.56%	92.68%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.75%	97.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.92%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.21%	94.23%
CHEMBL4071	P08311	Cathepsin G	80.70%	94.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588771
• LOTUS: LTS0227429
• wikiData: Q105157697