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Clecarmycin 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 d945b1a4-0a68-4d73-9554-3de9eed9b005
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name 2,4-dihydroxy-5-(5-hydroxy-6-methyl-4-oxooxan-2-yl)-18-methyl-14-[2-methyl-3-(oxiran-2-yl)oxiran-2-yl]-6,13-dioxapentacyclo[9.8.0.03,9.05,7.012,17]nonadeca-1,3(9),10,12(17),14,18-hexaene-8,16-dione
SMILES (Canonical) CC1C(C(=O)CC(O1)C23C(C4=C(C=C5C(=C4O)C=C(C6=C5OC(=CC6=O)C7(C(O7)C8CO8)C)C)C(=O)C2O3)O)O
SMILES (Isomeric) CC1C(C(=O)CC(O1)C23C(C4=C(C=C5C(=C4O)C=C(C6=C5OC(=CC6=O)C7(C(O7)C8CO8)C)C)C(=O)C2O3)O)O
InChI InChI=1S/C29H26O11/c1-9-4-11-12(24-19(9)14(30)6-17(38-24)28(3)26(39-28)16-8-36-16)5-13-20(22(11)33)25(35)29(27(40-29)23(13)34)18-7-15(31)21(32)10(2)37-18/h4-6,10,16,18,21,25-27,32-33,35H,7-8H2,1-3H3
InChI Key CUSVKWXGLVYYKE-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H26O11
Molecular Weight 550.50 g/mol
Exact Mass 550.14751164 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 1.45
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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136427-31-1
2,4-dihydroxy-5-(5-hydroxy-6-methyl-4-oxooxan-2-yl)-18-methyl-14-[2-methyl-3-(oxiran-2-yl)oxiran-2-yl]-6,13-dioxapentacyclo[9.8.0.03,9.05,7.012,17]nonadeca-1,3(9),10,12(17),14,18-hexaene-8,16-dione
2,4-dihydroxy-5-(5-hydroxy-6-methyl-4-oxooxan-2-yl)-18-methyl-14-(2-methyl-3-(oxiran-2-yl)oxiran-2-yl)-6,13-dioxapentacyclo(9.8.0.03,9.05,7.012,17)nonadeca-1,3(9),10,12(17),14,18-hexaene-8,16-dione
RefChem:126896
Antibiotic DC 114C
8a-(2,6-Dideoxy-hexopyranos-3-ulos-1-yl)-8a,9a-dihydro-7,8-dihydroxy-5-methyl-2-(3-methyl(2,2'-bioxiran)-3-yl)-4H-oxireno(6,7)anthra(1,2-b)pyran-4,10(8H)-dione
4H-Oxireno(6,7)anthra(1,2-b)pyran-4,10(8H)-dione, 8a-(2,6-dideoxy-hexopyranos-3-ulos-1-yl)-8a,9a-dihydro-7,8-dihydroxy-5-methyl-2-(3-methyl(2,2'-bioxiran)-3-yl)-
orb3024433
SCHEMBL29884793
CHEBI:201287
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Clecarmycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8450 84.50%
Caco-2 - 0.8319 83.19%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6326 63.26%
OATP2B1 inhibitior + 0.5646 56.46%
OATP1B1 inhibitior + 0.8088 80.88%
OATP1B3 inhibitior + 0.9202 92.02%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8755 87.55%
P-glycoprotein inhibitior + 0.6475 64.75%
P-glycoprotein substrate + 0.7044 70.44%
CYP3A4 substrate + 0.6937 69.37%
CYP2C9 substrate - 0.5935 59.35%
CYP2D6 substrate - 0.8186 81.86%
CYP3A4 inhibition - 0.7000 70.00%
CYP2C9 inhibition - 0.7590 75.90%
CYP2C19 inhibition - 0.7767 77.67%
CYP2D6 inhibition - 0.9295 92.95%
CYP1A2 inhibition - 0.7387 73.87%
CYP2C8 inhibition + 0.7019 70.19%
CYP inhibitory promiscuity - 0.8428 84.28%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6471 64.71%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9284 92.84%
Skin irritation - 0.7785 77.85%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis + 0.6336 63.36%
Human Ether-a-go-go-Related Gene inhibition - 0.3905 39.05%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5561 55.61%
skin sensitisation - 0.8513 85.13%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7564 75.64%
Acute Oral Toxicity (c) III 0.4111 41.11%
Estrogen receptor binding + 0.8366 83.66%
Androgen receptor binding + 0.7680 76.80%
Thyroid receptor binding + 0.5446 54.46%
Glucocorticoid receptor binding + 0.8264 82.64%
Aromatase binding + 0.6462 64.62%
PPAR gamma + 0.6912 69.12%
Honey bee toxicity - 0.7191 71.91%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8933 89.33%

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 99.34% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.60% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.91% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.66% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.68% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.40% 92.94%
CHEMBL2581 P07339 Cathepsin D 91.60% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 90.99% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.65% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.38% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 88.48% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.96% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.29% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.24% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.14% 85.11%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.04% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.30% 96.95%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.05% 94.42%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.45% 96.77%
CHEMBL1907 P15144 Aminopeptidase N 80.12% 93.31%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.03% 91.71%

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 9893768
LOTUS LTS0098659
wikiData Q77310126