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Cyanopeptolin CP1013

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 cbe78718-7354-4dd4-8a66-6ccdb5fe57b6
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 4-[[2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H67N7O14/c1-6-7-9-14-41(62)53-38(28-43(64)65)47(67)57-45-30(4)73-52(72)44(29(2)3)56-48(68)39(26-33-17-21-35(61)22-18-33)58(5)51(71)40(27-31-12-10-8-11-13-31)59-42(63)24-23-36(50(59)70)54-46(66)37(55-49(45)69)25-32-15-19-34(60)20-16-32/h8,10-13,15-22,29-30,36-40,42,44-45,60-61,63H,6-7,9,14,23-28H2,1-5H3,(H,53,62)(H,54,66)(H,55,69)(H,56,68)(H,57,67)(H,64,65)
InChI Key NRHWSONYEDJRPT-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C52H67N7O14
Molecular Weight 1014.10 g/mol
Exact Mass 1013.47459984 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 1.34
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 16

Synonyms

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DTXSID001334404

2D Structure

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2D Structure of Cyanopeptolin CP1013

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7004 70.04%
Caco-2 - 0.8683 86.83%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4456 44.56%
OATP2B1 inhibitior - 0.7139 71.39%
OATP1B1 inhibitior + 0.8047 80.47%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9140 91.40%
BSEP inhibitior + 0.9519 95.19%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate + 0.8820 88.20%
CYP3A4 substrate + 0.7225 72.25%
CYP2C9 substrate - 0.5905 59.05%
CYP2D6 substrate - 0.8595 85.95%
CYP3A4 inhibition - 0.5876 58.76%
CYP2C9 inhibition - 0.8599 85.99%
CYP2C19 inhibition - 0.8327 83.27%
CYP2D6 inhibition - 0.8609 86.09%
CYP1A2 inhibition - 0.9196 91.96%
CYP2C8 inhibition + 0.7374 73.74%
CYP inhibitory promiscuity - 0.9459 94.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6504 65.04%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9043 90.43%
Skin irritation - 0.7901 79.01%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6452 64.52%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8899 88.99%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6699 66.99%
Acute Oral Toxicity (c) III 0.6556 65.56%
Estrogen receptor binding + 0.8331 83.31%
Androgen receptor binding + 0.7212 72.12%
Thyroid receptor binding + 0.6036 60.36%
Glucocorticoid receptor binding + 0.5733 57.33%
Aromatase binding + 0.5681 56.81%
PPAR gamma + 0.7838 78.38%
Honey bee toxicity - 0.7657 76.57%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6250 62.50%
Fish aquatic toxicity + 0.9554 95.54%

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
CHEMBL2581 P07339 Cathepsin D 99.97% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.98% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.65% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.73% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.75% 92.08%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.75% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.57% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.85% 95.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 93.64% 90.93%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.10% 97.64%
CHEMBL4072 P07858 Cathepsin B 91.82% 93.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.22% 93.00%
CHEMBL4040 P28482 MAP kinase ERK2 91.16% 83.82%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.59% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 90.41% 90.17%
CHEMBL3468 P55210 Caspase-7 90.23% 95.68%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.58% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.58% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.24% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.01% 94.45%
CHEMBL1949 P62937 Cyclophilin A 87.66% 98.57%
CHEMBL3776 Q14790 Caspase-8 86.69% 97.06%
CHEMBL3891 P07384 Calpain 1 86.53% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.25% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.22% 82.38%
CHEMBL5255 O00206 Toll-like receptor 4 85.12% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 84.09% 95.93%
CHEMBL236 P41143 Delta opioid receptor 83.95% 99.35%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.53% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.35% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.30% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.91% 95.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.88% 89.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.68% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 80.33% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 146682049
LOTUS LTS0267259
wikiData Q104887320