PlantaeDB Logo
Login Sign-up

Colletotrichamide 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 f2c36728-b4bc-46bc-aba8-a4903ed51df0
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides > Cyclic glycodepsipeptides
IUPAC Name 6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[(7R)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H56N2O11/c1-6-20(2)29-34(45)47-26(17-24(39)18-28(40)36-25(33(44)37(29)5)16-23-14-8-7-9-15-23)21(3)12-10-11-13-22(4)46-35-32(43)31(42)30(41)27(19-38)48-35/h7-9,14-15,20-22,24-27,29-32,35,38-39,41-43H,6,10-13,16-19H2,1-5H3,(H,36,40)/t20?,21?,22-,24?,25?,26?,27-,29?,30-,31+,32+,35-/m1/s1
InChI Key HPPUILYZIHIGQH-OKMZIMIASA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H56N2O11
Molecular Weight 680.80 g/mol
Exact Mass 680.38841061 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 1.06
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

Top
6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-[(7R)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione
6-benzyl-3-butan-2-yl-10-hydroxy-4-methyl-12-((7R)-7-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoctan-2-yl)-1-oxa-4,7-diazacyclododecane-2,5,8-trione
RefChem:127489
CHEBI:226003

2D Structure

Top
2D Structure of Colletotrichamide C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7010 70.10%
Caco-2 - 0.8543 85.43%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4453 44.53%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8468 84.68%
OATP1B3 inhibitior + 0.8870 88.70%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7839 78.39%
P-glycoprotein inhibitior + 0.7307 73.07%
P-glycoprotein substrate + 0.7287 72.87%
CYP3A4 substrate + 0.6982 69.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8803 88.03%
CYP3A4 inhibition + 0.7147 71.47%
CYP2C9 inhibition - 0.8150 81.50%
CYP2C19 inhibition - 0.8881 88.81%
CYP2D6 inhibition - 0.8783 87.83%
CYP1A2 inhibition - 0.9294 92.94%
CYP2C8 inhibition + 0.4838 48.38%
CYP inhibitory promiscuity - 0.9202 92.02%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6529 65.29%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9283 92.83%
Skin irritation - 0.7923 79.23%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8372 83.72%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8955 89.55%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6766 67.66%
Acute Oral Toxicity (c) III 0.6736 67.36%
Estrogen receptor binding + 0.7783 77.83%
Androgen receptor binding + 0.5768 57.68%
Thyroid receptor binding - 0.5405 54.05%
Glucocorticoid receptor binding + 0.6810 68.10%
Aromatase binding + 0.5762 57.62%
PPAR gamma + 0.6991 69.91%
Honey bee toxicity - 0.7452 74.52%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7041 70.41%

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 99.71% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.94% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.90% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.28% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 93.05% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.02% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.89% 97.25%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.26% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.91% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.34% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.01% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.56% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 88.05% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.36% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.09% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.60% 95.83%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.82% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.80% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.57% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.03% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.78% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.64% 82.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.05% 96.47%
CHEMBL226 P30542 Adenosine A1 receptor 82.58% 95.93%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.11% 95.50%

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 146682082
LOTUS LTS0208915
wikiData Q105031807