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Concanamycin 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

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Internal ID b09fe978-af7e-415d-be4a-7ca23c28e7a2
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H74O13/c1-13-16-34-28(7)37(56-38-22-33(46)42(50)31(10)55-38)23-45(52,58-34)30(9)41(49)29(8)43-35(53-11)18-15-17-24(3)19-26(5)39(47)32(14-2)40(48)27(6)20-25(4)21-36(54-12)44(51)57-43/h13,15-18,20-21,26-35,37-43,46-50,52H,14,19,22-23H2,1-12H3/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,45-/m1/s1
InChI Key XKYYLWWOGLVPOR-GKJVGUBMSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C45H74O13
Molecular Weight 823.10 g/mol
Exact Mass 822.51294241 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 4.88
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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81552-34-3
DTXSID001317187
RefChem:578594
DTXCID101747008
635-511-3
TAN-1323 A
CHEMBL5564123
CHEBI:215149
HY-126813
CS-0107548
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Concanamycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6582 65.82%
Caco-2 - 0.8699 86.99%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6222 62.22%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8149 81.49%
OATP1B3 inhibitior + 0.8741 87.41%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9516 95.16%
P-glycoprotein inhibitior + 0.7458 74.58%
P-glycoprotein substrate + 0.8352 83.52%
CYP3A4 substrate + 0.7296 72.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8748 87.48%
CYP3A4 inhibition - 0.8565 85.65%
CYP2C9 inhibition - 0.8851 88.51%
CYP2C19 inhibition - 0.7850 78.50%
CYP2D6 inhibition - 0.9173 91.73%
CYP1A2 inhibition - 0.9423 94.23%
CYP2C8 inhibition + 0.7526 75.26%
CYP inhibitory promiscuity - 0.9026 90.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6731 67.31%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9092 90.92%
Skin irritation - 0.6659 66.59%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.5170 51.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7690 76.90%
Micronuclear - 0.6541 65.41%
Hepatotoxicity + 0.5118 51.18%
skin sensitisation - 0.8276 82.76%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8520 85.20%
Acute Oral Toxicity (c) III 0.5137 51.37%
Estrogen receptor binding + 0.7766 77.66%
Androgen receptor binding + 0.5914 59.14%
Thyroid receptor binding + 0.5695 56.95%
Glucocorticoid receptor binding + 0.7989 79.89%
Aromatase binding + 0.5506 55.06%
PPAR gamma + 0.7809 78.09%
Honey bee toxicity - 0.5857 58.57%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9163 91.63%

Targets

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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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.72% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.97% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.69% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.25% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.33% 97.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 92.80% 83.57%
CHEMBL226 P30542 Adenosine A1 receptor 91.84% 95.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.06% 97.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.79% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 89.84% 97.05%
CHEMBL2581 P07339 Cathepsin D 89.34% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.98% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.65% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.50% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.49% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.89% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.50% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.11% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.09% 97.21%
CHEMBL2535 P11166 Glucose transporter 87.08% 98.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.52% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.06% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.05% 94.80%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.37% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.75% 94.45%
CHEMBL4072 P07858 Cathepsin B 83.41% 93.67%
CHEMBL3401 O75469 Pregnane X receptor 83.37% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.54% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.90% 91.07%
CHEMBL4208 P20618 Proteasome component C5 80.63% 90.00%

Plants that contains it

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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

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PubChem 90477419
LOTUS LTS0008916
wikiData Q72461307