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methyl (1R,7R,13S,15S)-11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate

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 e8de2f76-727e-4979-b06c-5671470c9ce7
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name methyl (1R,7R,13S,15S)-11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate
SMILES (Canonical) CC1=CC2=C(C(=C1)O)C(=O)C3(C(=O)C4C=CC3(C2=O)CC5=CC6=C(C(=O)CC(O6)(C7CCC(=O)O7)C(=O)OC)C(=C45)O)O
SMILES (Isomeric) CC1=CC2=C(C(=C1)O)C(=O)[C@]3(C(=O)[C@H]4C=C[C@]3(C2=O)CC5=CC6=C(C(=O)C[C@@](O6)([C@@H]7CCC(=O)O7)C(=O)OC)C(=C45)O)O
InChI InChI=1S/C31H24O12/c1-12-7-15-22(16(32)8-12)27(38)31(40)26(37)14-5-6-29(31,25(15)36)10-13-9-18-23(24(35)21(13)14)17(33)11-30(43-18,28(39)41-2)19-3-4-20(34)42-19/h5-9,14,19,32,35,40H,3-4,10-11H2,1-2H3/t14-,19-,29+,30+,31-/m0/s1
InChI Key SXOFSFPEYSEIJC-VHAQIBBASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H24O12
Molecular Weight 588.50 g/mol
Exact Mass 588.12677620 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.56
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1R,7R,13S,15S)-11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9396 93.96%
Caco-2 - 0.8596 85.96%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8700 87.00%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8296 82.96%
OATP1B3 inhibitior + 0.8123 81.23%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8071 80.71%
BSEP inhibitior + 0.9476 94.76%
P-glycoprotein inhibitior + 0.7525 75.25%
P-glycoprotein substrate + 0.6454 64.54%
CYP3A4 substrate + 0.7122 71.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition - 0.7805 78.05%
CYP2C9 inhibition - 0.7503 75.03%
CYP2C19 inhibition - 0.6768 67.68%
CYP2D6 inhibition - 0.9099 90.99%
CYP1A2 inhibition - 0.7505 75.05%
CYP2C8 inhibition + 0.7381 73.81%
CYP inhibitory promiscuity - 0.8106 81.06%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4898 48.98%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9214 92.14%
Skin irritation - 0.7739 77.39%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis + 0.5672 56.72%
Human Ether-a-go-go-Related Gene inhibition - 0.5657 56.57%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8675 86.75%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7657 76.57%
Acute Oral Toxicity (c) I 0.4792 47.92%
Estrogen receptor binding + 0.8218 82.18%
Androgen receptor binding + 0.7586 75.86%
Thyroid receptor binding + 0.5601 56.01%
Glucocorticoid receptor binding + 0.7881 78.81%
Aromatase binding + 0.6531 65.31%
PPAR gamma + 0.6720 67.20%
Honey bee toxicity - 0.7553 75.53%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9901 99.01%

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 99.64% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.56% 96.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.60% 96.21%
CHEMBL4208 P20618 Proteasome component C5 94.31% 90.00%
CHEMBL261 P00915 Carbonic anhydrase I 93.38% 96.76%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.87% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.47% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.44% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 91.94% 91.19%
CHEMBL2581 P07339 Cathepsin D 91.75% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.70% 91.07%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 91.62% 91.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.47% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.14% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.43% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.63% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 88.30% 91.49%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.60% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.79% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.35% 94.80%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.99% 92.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.74% 93.04%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.19% 96.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.56% 91.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.39% 92.88%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.39% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.72% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.61% 100.00%
CHEMBL2056 P21728 Dopamine D1 receptor 80.57% 91.00%

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 162985875
LOTUS LTS0105170
wikiData Q105263235