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Clecarmycin A1

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 0e3ed952-b68a-42d6-91a3-b063ad876d44
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 2-hydroxy-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-4,8,16-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H24O11/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/h4-6,10,16,18,21,26-27,32-33H,7-8H2,1-3H3
InChI Key ABNJCNGVZLNFJI-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H24O11
Molecular Weight 548.50 g/mol
Exact Mass 548.13186158 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.60
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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2-Hydroxy-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-4,8,16-trione
2-hydroxy-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-4,8,16-trione
RefChem:126895
CHEBI:221244

2D Structure

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2D Structure of Clecarmycin A1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9547 95.47%
Caco-2 - 0.8095 80.95%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7766 77.66%
OATP2B1 inhibitior - 0.7157 71.57%
OATP1B1 inhibitior + 0.7996 79.96%
OATP1B3 inhibitior + 0.8969 89.69%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8825 88.25%
P-glycoprotein inhibitior + 0.6926 69.26%
P-glycoprotein substrate + 0.7074 70.74%
CYP3A4 substrate + 0.7013 70.13%
CYP2C9 substrate + 0.6087 60.87%
CYP2D6 substrate - 0.8268 82.68%
CYP3A4 inhibition - 0.7886 78.86%
CYP2C9 inhibition - 0.7627 76.27%
CYP2C19 inhibition - 0.7682 76.82%
CYP2D6 inhibition - 0.9521 95.21%
CYP1A2 inhibition - 0.7682 76.82%
CYP2C8 inhibition + 0.7155 71.55%
CYP inhibitory promiscuity - 0.8842 88.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6418 64.18%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9267 92.67%
Skin irritation - 0.7873 78.73%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis + 0.5836 58.36%
Human Ether-a-go-go-Related Gene inhibition - 0.5263 52.63%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5311 53.11%
skin sensitisation - 0.8327 83.27%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.5406 54.06%
Acute Oral Toxicity (c) III 0.4816 48.16%
Estrogen receptor binding + 0.8447 84.47%
Androgen receptor binding + 0.7551 75.51%
Thyroid receptor binding + 0.5609 56.09%
Glucocorticoid receptor binding + 0.8429 84.29%
Aromatase binding + 0.6132 61.32%
PPAR gamma + 0.7218 72.18%
Honey bee toxicity - 0.7422 74.22%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9066 90.66%

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 99.14% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.40% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.58% 96.21%
CHEMBL3401 O75469 Pregnane X receptor 95.06% 94.73%
CHEMBL2581 P07339 Cathepsin D 93.89% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.76% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.41% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.82% 94.00%
CHEMBL1871 P10275 Androgen Receptor 90.52% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.05% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.67% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.25% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.14% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.51% 85.11%
CHEMBL1951 P21397 Monoamine oxidase A 86.97% 91.49%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.35% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.50% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.49% 94.45%
CHEMBL217 P14416 Dopamine D2 receptor 84.12% 95.62%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.79% 95.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.81% 95.89%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.55% 91.38%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.28% 94.42%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.25% 91.71%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.79% 93.65%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.56% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.29% 82.38%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.26% 97.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.13% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.09% 96.77%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.01% 97.21%

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 9915478
LOTUS LTS0144200
wikiData Q77505387