PlantaeDB Logo
Login Sign-up

Cyanopeptolin CP969

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

Top
Internal ID c8bb5b6f-3286-49e0-8886-cc55511178af
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-(butanoylamino)-4-[[2,5-dibenzyl-21-hydroxy-15-[(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]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H63N7O13/c1-6-13-39(59)51-36(27-41(61)62)45(64)55-43-29(4)70-50(69)42(28(2)3)54-46(65)37(25-30-14-9-7-10-15-30)56(5)49(68)38(26-31-16-11-8-12-17-31)57-40(60)23-22-34(48(57)67)52-44(63)35(53-47(43)66)24-32-18-20-33(58)21-19-32/h7-12,14-21,28-29,34-38,40,42-43,58,60H,6,13,22-27H2,1-5H3,(H,51,59)(H,52,63)(H,53,66)(H,54,65)(H,55,64)(H,61,62)
InChI Key IVRIBUXARUEDTR-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C50H63N7O13
Molecular Weight 970.10 g/mol
Exact Mass 969.44838509 g/mol
Topological Polar Surface Area (TPSA) 290.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 0.86
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

Top
DTXSID501335445

2D Structure

Top
2D Structure of Cyanopeptolin CP969

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7224 72.24%
Caco-2 - 0.8715 87.15%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.3932 39.32%
OATP2B1 inhibitior - 0.7098 70.98%
OATP1B1 inhibitior + 0.8077 80.77%
OATP1B3 inhibitior + 0.9045 90.45%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8890 88.90%
BSEP inhibitior + 0.8656 86.56%
P-glycoprotein inhibitior + 0.7508 75.08%
P-glycoprotein substrate + 0.8818 88.18%
CYP3A4 substrate + 0.7183 71.83%
CYP2C9 substrate - 0.5905 59.05%
CYP2D6 substrate - 0.8595 85.95%
CYP3A4 inhibition - 0.6189 61.89%
CYP2C9 inhibition - 0.8480 84.80%
CYP2C19 inhibition - 0.8103 81.03%
CYP2D6 inhibition - 0.8710 87.10%
CYP1A2 inhibition - 0.9067 90.67%
CYP2C8 inhibition + 0.7119 71.19%
CYP inhibitory promiscuity - 0.9355 93.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6377 63.77%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9074 90.74%
Skin irritation - 0.7919 79.19%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis - 0.5028 50.28%
Human Ether-a-go-go-Related Gene inhibition + 0.6447 64.47%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8879 88.79%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7647 76.47%
Acute Oral Toxicity (c) III 0.6507 65.07%
Estrogen receptor binding + 0.8353 83.53%
Androgen receptor binding + 0.7049 70.49%
Thyroid receptor binding + 0.6081 60.81%
Glucocorticoid receptor binding + 0.5964 59.64%
Aromatase binding + 0.5796 57.96%
PPAR gamma + 0.7890 78.90%
Honey bee toxicity - 0.7488 74.88%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9035 90.35%

Targets

Top

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 99.95% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 97.54% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.10% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.85% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.59% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.92% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 95.38% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.60% 95.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 93.43% 90.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.84% 89.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.20% 97.64%
CHEMBL3468 P55210 Caspase-7 90.61% 95.68%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.03% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.88% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.79% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.78% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.69% 93.00%
CHEMBL1949 P62937 Cyclophilin A 88.10% 98.57%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.45% 85.14%
CHEMBL4072 P07858 Cathepsin B 86.97% 93.67%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.20% 92.67%
CHEMBL226 P30542 Adenosine A1 receptor 85.11% 95.93%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.68% 89.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.93% 92.08%
CHEMBL3776 Q14790 Caspase-8 83.62% 97.06%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.82% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.86% 97.33%
CHEMBL340 P08684 Cytochrome P450 3A4 81.76% 91.19%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.76% 82.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.00% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.80% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.56% 93.56%
CHEMBL2535 P11166 Glucose transporter 80.23% 98.75%

Plants that contains it

Top
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

Top
PubChem 146682051
LOTUS LTS0024496
wikiData Q104203185