PlantaeDB Logo
Login Sign-up

Curvopeptin-4

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 d921c098-4db8-421c-84fd-a55dff14fdfd
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 2-[2-[24-[[3-[[6-amino-2-[[2-[[24-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-18-benzyl-12-(1-hydroxyethyl)-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacos-3-yl]-2-oxoethyl]-4-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C111H170N24O30S2/c1-54(2)35-69(111(164)165)44-85(137)81-50-166-52-83(107(160)120-64(18)95(148)126-78(43-68-31-25-22-26-32-68)98(151)118-65(19)96(149)135-90(66(20)136)109(162)131-73(37-56(5)6)99(152)121-70(48-114-81)36-55(3)4)134-110(163)91(144)72(42-67-29-23-21-24-30-67)124-97(150)71(33-27-28-34-112)123-105(158)80(46-89(142)143)130-108(161)84-53-167-51-82(132-102(155)77(41-60(13)14)129-104(157)79(45-88(140)141)122-87(139)49-115-86(138)47-113)106(159)119-62(16)93(146)116-61(15)92(145)117-63(17)94(147)125-74(38-57(7)8)100(153)127-75(39-58(9)10)101(154)128-76(40-59(11)12)103(156)133-84/h21-26,29-32,54-61,64,66,69-84,90,114,136H,16-17,19,27-28,33-53,112-113H2,1-15,18,20H3,(H,115,138)(H,116,146)(H,117,145)(H,118,151)(H,119,159)(H,120,160)(H,121,152)(H,122,139)(H,123,158)(H,124,150)(H,125,147)(H,126,148)(H,127,153)(H,128,154)(H,129,157)(H,130,161)(H,131,162)(H,132,155)(H,133,156)(H,134,163)(H,135,149)(H,140,141)(H,142,143)(H,164,165)
InChI Key NHQNFPXMNAJIFJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C111H170N24O30S2
Molecular Weight 2384.80 g/mol
Exact Mass 2384.1989673 g/mol
Topological Polar Surface Area (TPSA) 892.00 Ų
XlogP -3.30
Atomic LogP (AlogP) -3.82
H-Bond Acceptor 32
H-Bond Donor 28
Rotatable Bonds 48

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Curvopeptin-4

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5793 57.93%
Caco-2 - 0.8577 85.77%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6103 61.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8199 81.99%
OATP1B3 inhibitior + 0.9234 92.34%
MATE1 inhibitior - 0.9020 90.20%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9614 96.14%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8759 87.59%
CYP3A4 substrate + 0.7587 75.87%
CYP2C9 substrate - 0.6041 60.41%
CYP2D6 substrate - 0.8200 82.00%
CYP3A4 inhibition - 0.7278 72.78%
CYP2C9 inhibition - 0.8630 86.30%
CYP2C19 inhibition - 0.8275 82.75%
CYP2D6 inhibition - 0.9064 90.64%
CYP1A2 inhibition - 0.8360 83.60%
CYP2C8 inhibition + 0.8395 83.95%
CYP inhibitory promiscuity - 0.9675 96.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5678 56.78%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.8952 89.52%
Skin irritation - 0.7562 75.62%
Skin corrosion - 0.9223 92.23%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7230 72.30%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5525 55.25%
skin sensitisation - 0.8480 84.80%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8929 89.29%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4728 47.28%
Acute Oral Toxicity (c) III 0.6327 63.27%
Estrogen receptor binding - 0.5997 59.97%
Androgen receptor binding + 0.7733 77.33%
Thyroid receptor binding + 0.8184 81.84%
Glucocorticoid receptor binding + 0.8541 85.41%
Aromatase binding + 0.8252 82.52%
PPAR gamma + 0.7747 77.47%
Honey bee toxicity - 0.6285 62.85%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9434 94.34%

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 99.98% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.77% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 99.50% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.29% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 99.29% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.78% 96.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.67% 97.23%
CHEMBL236 P41143 Delta opioid receptor 98.62% 99.35%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.31% 97.64%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.20% 93.10%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 97.82% 88.42%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.30% 98.33%
CHEMBL4040 P28482 MAP kinase ERK2 96.94% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.79% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 96.66% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 96.62% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.84% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.80% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.73% 98.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.67% 97.09%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 93.97% 98.24%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 93.43% 90.93%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.35% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.87% 99.17%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.68% 94.66%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.55% 100.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 92.53% 89.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.36% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.02% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.84% 93.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.43% 82.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.07% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 89.92% 98.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.58% 93.00%
CHEMBL2327 P21452 Neurokinin 2 receptor 89.54% 98.89%
CHEMBL2514 O95665 Neurotensin receptor 2 89.15% 100.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 88.31% 96.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.01% 90.71%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 87.60% 96.67%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.10% 99.15%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.87% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.84% 96.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.66% 91.71%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.97% 92.29%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 85.77% 96.11%
CHEMBL1293287 P14735 Insulin-degrading enzyme 85.62% 88.10%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.27% 85.11%
CHEMBL3468 P55210 Caspase-7 84.63% 95.68%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.62% 97.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.60% 92.88%
CHEMBL2821 P00748 Coagulation factor XII 83.25% 96.21%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 82.99% 94.55%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 82.32% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.10% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.51% 92.32%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.29% 96.95%

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 139586688
LOTUS LTS0217761
wikiData Q77512157