PlantaeDB Logo
Login Sign-up

Cystomanamide C

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 96510a4d-43a1-4706-a4d6-befa5ce51d22
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2R,3S)-2-[[(2S,3R)-4-amino-2-[[(2R)-4-amino-2-[[(3R)-9-methyl-3-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]decanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H54N6O14/c1-17(2)9-5-3-8-12-19(37-16-34(53)29(47)27(45)21(41)15-54-34)13-23(43)38-20(14-22(35)42)31(49)39-24(28(46)30(36)48)32(50)40-25(33(51)52)26(44)18-10-6-4-7-11-18/h4,6-7,10-11,17,19-21,24-29,37,41,44-47,53H,3,5,8-9,12-16H2,1-2H3,(H2,35,42)(H2,36,48)(H,38,43)(H,39,49)(H,40,50)(H,51,52)/t19-,20-,21-,24+,25-,26+,27-,28-,29+,34-/m1/s1
InChI Key ZQVAGUCMGLTYLM-XYGWJPTCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H54N6O14
Molecular Weight 770.80 g/mol
Exact Mass 770.36980042 g/mol
Topological Polar Surface Area (TPSA) 353.00 Ų
XlogP -5.50
Atomic LogP (AlogP) -4.26
H-Bond Acceptor 14
H-Bond Donor 13
Rotatable Bonds 23

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Cystomanamide C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7753 77.53%
Caco-2 - 0.8797 87.97%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5509 55.09%
OATP2B1 inhibitior - 0.7193 71.93%
OATP1B1 inhibitior + 0.8825 88.25%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8413 84.13%
P-glycoprotein inhibitior + 0.7112 71.12%
P-glycoprotein substrate + 0.8460 84.60%
CYP3A4 substrate + 0.7058 70.58%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8310 83.10%
CYP3A4 inhibition - 0.7548 75.48%
CYP2C9 inhibition - 0.9263 92.63%
CYP2C19 inhibition - 0.8718 87.18%
CYP2D6 inhibition - 0.8746 87.46%
CYP1A2 inhibition - 0.9392 93.92%
CYP2C8 inhibition + 0.4817 48.17%
CYP inhibitory promiscuity - 0.9650 96.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6492 64.92%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9098 90.98%
Skin irritation - 0.7796 77.96%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis - 0.6778 67.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4345 43.45%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.6323 63.23%
skin sensitisation - 0.8706 87.06%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9155 91.55%
Acute Oral Toxicity (c) III 0.6720 67.20%
Estrogen receptor binding + 0.7879 78.79%
Androgen receptor binding + 0.6526 65.26%
Thyroid receptor binding + 0.5361 53.61%
Glucocorticoid receptor binding + 0.5850 58.50%
Aromatase binding + 0.5733 57.33%
PPAR gamma + 0.7413 74.13%
Honey bee toxicity - 0.8219 82.19%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7013 70.13%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.74% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.65% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 98.74% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.81% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.98% 93.56%
CHEMBL1255126 O15151 Protein Mdm4 92.92% 90.20%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.61% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.87% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.86% 97.21%
CHEMBL2514 O95665 Neurotensin receptor 2 90.59% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.88% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.43% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.15% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.50% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.21% 96.95%
CHEMBL5028 O14672 ADAM10 87.76% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.70% 95.89%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 86.24% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.10% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.61% 98.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.18% 85.31%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.87% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.69% 94.80%
CHEMBL2535 P11166 Glucose transporter 83.41% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 83.38% 91.19%
CHEMBL4040 P28482 MAP kinase ERK2 83.21% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.46% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.09% 89.50%
CHEMBL3776 Q14790 Caspase-8 82.03% 97.06%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.99% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.51% 93.00%

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 102129781
LOTUS LTS0232485
wikiData Q77374284