PlantaeDB Logo
Login Sign-up

Cordycommunin

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 44607e0b-a74b-498e-8c20-3c9f0755b7cb
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-[(3S,6S,9S,12S,15S,18R)-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-24-nonyl-2,5,8,11,14,17,20-heptaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclotetracos-9-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H69N7O11/c1-7-8-9-10-11-12-13-15-31-16-14-17-35(54)49-37(28(6)51)42(59)46-26(4)38(55)45-27(5)39(56)47-32(22-23-34(44)53)40(57)48-33(24-29-18-20-30(52)21-19-29)41(58)50-36(25(2)3)43(60)61-31/h18-21,25-28,31-33,36-37,51-52H,7-17,22-24H2,1-6H3,(H2,44,53)(H,45,55)(H,46,59)(H,47,56)(H,48,57)(H,49,54)(H,50,58)/t26-,27-,28+,31?,32-,33-,36-,37+/m0/s1
InChI Key RNGNPXFWUBOPJZ-AXUOUUTOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C43H69N7O11
Molecular Weight 860.00 g/mol
Exact Mass 859.50550604 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 1.42
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

Top
CHEMBL1076803

2D Structure

Top
2D Structure of Cordycommunin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8031 80.31%
Caco-2 - 0.8742 87.42%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6294 62.94%
OATP2B1 inhibitior - 0.7097 70.97%
OATP1B1 inhibitior + 0.8175 81.75%
OATP1B3 inhibitior + 0.8746 87.46%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7890 78.90%
BSEP inhibitior + 0.8252 82.52%
P-glycoprotein inhibitior + 0.7532 75.32%
P-glycoprotein substrate + 0.8577 85.77%
CYP3A4 substrate + 0.6771 67.71%
CYP2C9 substrate - 0.6126 61.26%
CYP2D6 substrate - 0.8161 81.61%
CYP3A4 inhibition + 0.6589 65.89%
CYP2C9 inhibition - 0.9206 92.06%
CYP2C19 inhibition - 0.8594 85.94%
CYP2D6 inhibition - 0.9045 90.45%
CYP1A2 inhibition - 0.8742 87.42%
CYP2C8 inhibition + 0.7142 71.42%
CYP inhibitory promiscuity - 0.9486 94.86%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8911 89.11%
Carcinogenicity (trinary) Non-required 0.6566 65.66%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.7932 79.32%
Skin corrosion - 0.9309 93.09%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3641 36.41%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.6341 63.41%
skin sensitisation - 0.8599 85.99%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8906 89.06%
Acute Oral Toxicity (c) III 0.6759 67.59%
Estrogen receptor binding + 0.8485 84.85%
Androgen receptor binding + 0.6845 68.45%
Thyroid receptor binding + 0.5326 53.26%
Glucocorticoid receptor binding + 0.5965 59.65%
Aromatase binding + 0.6286 62.86%
PPAR gamma + 0.7674 76.74%
Honey bee toxicity - 0.8695 86.95%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5407 54.07%
Fish aquatic toxicity + 0.8930 89.30%

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 99.54% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.22% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.06% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.61% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.48% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.36% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.04% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 95.94% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 95.45% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.23% 99.17%
CHEMBL1949 P62937 Cyclophilin A 93.57% 98.57%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.05% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.58% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.20% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.90% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.19% 93.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.13% 88.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.00% 95.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.37% 83.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.00% 96.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.66% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.23% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.98% 97.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.85% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.61% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 83.44% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.25% 97.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.70% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.15% 97.29%
CHEMBL4040 P28482 MAP kinase ERK2 81.53% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.36% 89.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 80.63% 90.24%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.56% 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 44627915
LOTUS LTS0007010
wikiData Q105241314