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CDA3b

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c1ac77ae-ad1f-4e74-9575-9cbfb0b3c1ea
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-1-hydroxy-2-oxoethyl]-15,21-bis(carboxymethyl)-18-(4-hydroxyphenyl)-24-(2-hydroxyprop-2-enyl)-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
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C67H80N14O25/c1-4-9-46-55(106-46)66(103)78-45(28-82)62(99)80-51-30(3)105-67(104)44(22-33-26-70-38-13-8-6-11-36(33)38)77-58(95)39(18-19-48(86)87)72-65(102)53(54(92)56(68)93)79-47(85)27-71-57(94)42(23-49(88)89)76-64(101)52(31-14-16-34(84)17-15-31)81-61(98)43(24-50(90)91)74-59(96)40(20-29(2)83)73-60(97)41(75-63(51)100)21-32-25-69-37-12-7-5-10-35(32)37/h5-8,10-17,25-26,30,39-46,51-55,69-70,82-84,92H,2,4,9,18-24,27-28H2,1,3H3,(H2,68,93)(H,71,94)(H,72,102)(H,73,97)(H,74,96)(H,75,100)(H,76,101)(H,77,95)(H,78,103)(H,79,85)(H,80,99)(H,81,98)(H,86,87)(H,88,89)(H,90,91)/t30-,39+,40+,41-,42+,43+,44+,45+,46?,51+,52-,53-,54+,55?/m1/s1
InChI Key XGLCZYVABSAPMJ-AISVKAHBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C67H80N14O25
Molecular Weight 1481.40 g/mol
Exact Mass 1480.54190409 g/mol
Topological Polar Surface Area (TPSA) 626.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -4.90
H-Bond Acceptor 22
H-Bond Donor 21
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CDA3b

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9203 92.03%
Caco-2 - 0.8643 86.43%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.3083 30.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8153 81.53%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 0.8609 86.09%
OCT2 inhibitior - 0.8099 80.99%
BSEP inhibitior + 0.9749 97.49%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8581 85.81%
CYP3A4 substrate + 0.7470 74.70%
CYP2C9 substrate - 0.8039 80.39%
CYP2D6 substrate - 0.8402 84.02%
CYP3A4 inhibition - 0.5598 55.98%
CYP2C9 inhibition - 0.8089 80.89%
CYP2C19 inhibition - 0.7485 74.85%
CYP2D6 inhibition - 0.8715 87.15%
CYP1A2 inhibition - 0.8170 81.70%
CYP2C8 inhibition + 0.8127 81.27%
CYP inhibitory promiscuity - 0.7447 74.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5434 54.34%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.8959 89.59%
Skin irritation - 0.7651 76.51%
Skin corrosion - 0.9234 92.34%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7286 72.86%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5100 51.00%
skin sensitisation - 0.8474 84.74%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6590 65.90%
Acute Oral Toxicity (c) III 0.5645 56.45%
Estrogen receptor binding + 0.5778 57.78%
Androgen receptor binding + 0.7563 75.63%
Thyroid receptor binding + 0.7446 74.46%
Glucocorticoid receptor binding + 0.7851 78.51%
Aromatase binding + 0.7524 75.24%
PPAR gamma + 0.7326 73.26%
Honey bee toxicity - 0.6598 65.98%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9166 91.66%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 99.67% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.52% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.84% 93.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.73% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 96.72% 98.59%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.33% 97.64%
CHEMBL4040 P28482 MAP kinase ERK2 96.32% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.74% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.17% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.91% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.60% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.17% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.05% 97.14%
CHEMBL3837 P07711 Cathepsin L 93.00% 96.61%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.97% 88.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.84% 91.81%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.65% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.81% 90.08%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 89.24% 96.11%
CHEMBL340 P08684 Cytochrome P450 3A4 87.61% 91.19%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.37% 95.83%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 87.06% 95.42%
CHEMBL259 P32245 Melanocortin receptor 4 86.73% 95.38%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.51% 83.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.27% 96.47%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.08% 97.23%
CHEMBL233 P35372 Mu opioid receptor 83.59% 97.93%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.35% 95.00%
CHEMBL4071 P08311 Cathepsin G 83.25% 94.64%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.23% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.18% 93.99%
CHEMBL3401 O75469 Pregnane X receptor 82.62% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.35% 95.89%
CHEMBL1255126 O15151 Protein Mdm4 82.18% 90.20%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.34% 82.86%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.07% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.92% 94.45%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 80.41% 82.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139588773
LOTUS LTS0205084
wikiData Q105327653