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Carnemycin 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 41377077-1f3b-4701-8e8a-8ddaa50bbbd6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name methyl 2,4-dihydroxy-6-[(3E,5E)-octa-3,5-dienyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H30O9/c1-3-4-5-6-7-8-9-12-10-13(24)16(18(26)15(12)22(29)30-2)21-20(28)19(27)17(25)14(11-23)31-21/h4-7,10,14,17,19-21,23-28H,3,8-9,11H2,1-2H3/b5-4+,7-6+/t14-,17-,19+,20-,21+/m1/s1
InChI Key PAQSDCXYDCDVRC-PRCPIDCWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H30O9
Molecular Weight 438.50 g/mol
Exact Mass 438.18898253 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 0.85
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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methyl 2,4-dihydroxy-6-[(3E,5E)-octa-3,5-dienyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate
Methyl 2,4-dihydroxy-6-((3E,5E)-octa-3,5-dien-1-yl)-3-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)benzoic acid
methyl 2,4-dihydroxy-6-((3E,5E)-octa-3,5-dienyl)-3-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)benzoate
Methyl 2,4-dihydroxy-6-[(3E,5E)-octa-3,5-dien-1-yl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
RefChem:123772
CHEMBL4437821
CHEBI:223748

2D Structure

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2D Structure of Carnemycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5936 59.36%
Caco-2 - 0.8433 84.33%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8080 80.80%
OATP2B1 inhibitior - 0.8514 85.14%
OATP1B1 inhibitior + 0.7190 71.90%
OATP1B3 inhibitior + 0.9579 95.79%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6443 64.43%
P-glycoprotein inhibitior - 0.5357 53.57%
P-glycoprotein substrate - 0.6844 68.44%
CYP3A4 substrate + 0.6179 61.79%
CYP2C9 substrate - 0.8051 80.51%
CYP2D6 substrate - 0.8513 85.13%
CYP3A4 inhibition - 0.7529 75.29%
CYP2C9 inhibition - 0.6741 67.41%
CYP2C19 inhibition - 0.7733 77.33%
CYP2D6 inhibition - 0.9090 90.90%
CYP1A2 inhibition - 0.7622 76.22%
CYP2C8 inhibition + 0.5968 59.68%
CYP inhibitory promiscuity + 0.5335 53.35%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7698 76.98%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.8136 81.36%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis + 0.5026 50.26%
Human Ether-a-go-go-Related Gene inhibition - 0.4675 46.75%
Micronuclear - 0.6367 63.67%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8475 84.75%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7080 70.80%
Acute Oral Toxicity (c) III 0.7299 72.99%
Estrogen receptor binding + 0.8025 80.25%
Androgen receptor binding + 0.5694 56.94%
Thyroid receptor binding - 0.5212 52.12%
Glucocorticoid receptor binding + 0.6782 67.82%
Aromatase binding + 0.5690 56.90%
PPAR gamma + 0.6140 61.40%
Honey bee toxicity - 0.8415 84.15%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.7685 76.85%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.54% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.26% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 94.16% 94.73%
CHEMBL2581 P07339 Cathepsin D 93.73% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.82% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.47% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 85.72% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.42% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.94% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.71% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.03% 92.62%

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 145720913
LOTUS LTS0176235
wikiData Q105204682