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Methyl 4-chloro-5,7,12,20,22,25-hexahydroxy-30-(hydroxymethyl)-9,18,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,19,21,23,25-octaene-13-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 4609218e-0644-455a-a27e-a0839ae7bee7
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name methyl 4-chloro-5,7,12,20,22,25-hexahydroxy-30-(hydroxymethyl)-9,18,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,19,21,23,25-octaene-13-carboxylate
SMILES (Canonical) COC(=O)C12C(CCC(=O)C1=C(C3=C(O2)C4=C(CC56C7C(C4C(=O)C5=C(C8=C(C=CC(=C8C6=O)O)O)O)(O7)CO)C(=C3O)Cl)O)O
SMILES (Isomeric) COC(=O)C12C(CCC(=O)C1=C(C3=C(O2)C4=C(CC56C7C(C4C(=O)C5=C(C8=C(C=CC(=C8C6=O)O)O)O)(O7)CO)C(=C3O)Cl)O)O
InChI InChI=1S/C31H23ClO14/c1-44-28(43)31-12(37)5-4-11(36)17(31)22(39)16-23(40)20(32)8-6-29-19(21(38)14-9(34)2-3-10(35)15(14)26(29)42)24(41)18(13(8)25(16)45-31)30(7-33)27(29)46-30/h2-3,12,18,27,33-35,37-40H,4-7H2,1H3
InChI Key WYIYPNATROIODQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H23ClO14
Molecular Weight 655.00 g/mol
Exact Mass 654.0776331 g/mol
Topological Polar Surface Area (TPSA) 241.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.26
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 4-chloro-5,7,12,20,22,25-hexahydroxy-30-(hydroxymethyl)-9,18,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,19,21,23,25-octaene-13-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9033 90.33%
Caco-2 - 0.8584 85.84%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6270 62.70%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior + 0.8513 85.13%
OATP1B3 inhibitior + 0.9128 91.28%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8275 82.75%
P-glycoprotein inhibitior + 0.6482 64.82%
P-glycoprotein substrate + 0.6103 61.03%
CYP3A4 substrate + 0.7308 73.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8495 84.95%
CYP3A4 inhibition - 0.8867 88.67%
CYP2C9 inhibition - 0.6911 69.11%
CYP2C19 inhibition - 0.6936 69.36%
CYP2D6 inhibition - 0.8378 83.78%
CYP1A2 inhibition - 0.7297 72.97%
CYP2C8 inhibition + 0.7627 76.27%
CYP inhibitory promiscuity - 0.7761 77.61%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5259 52.59%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.7492 74.92%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis + 0.5276 52.76%
Human Ether-a-go-go-Related Gene inhibition - 0.5415 54.15%
Micronuclear - 0.5126 51.26%
Hepatotoxicity + 0.5677 56.77%
skin sensitisation - 0.8223 82.23%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.5652 56.52%
Acute Oral Toxicity (c) III 0.4889 48.89%
Estrogen receptor binding + 0.8308 83.08%
Androgen receptor binding + 0.7528 75.28%
Thyroid receptor binding + 0.5349 53.49%
Glucocorticoid receptor binding + 0.7396 73.96%
Aromatase binding + 0.6968 69.68%
PPAR gamma + 0.6768 67.68%
Honey bee toxicity - 0.8099 80.99%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9581 95.81%

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 99.85% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.44% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.85% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.32% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.99% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.54% 94.00%
CHEMBL4208 P20618 Proteasome component C5 90.02% 90.00%
CHEMBL2581 P07339 Cathepsin D 89.94% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 88.43% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.87% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.16% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.05% 95.56%
CHEMBL205 P00918 Carbonic anhydrase II 84.89% 98.44%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.72% 86.33%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.85% 96.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.70% 91.03%
CHEMBL261 P00915 Carbonic anhydrase I 82.59% 96.76%
CHEMBL1951 P21397 Monoamine oxidase A 82.38% 91.49%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.25% 94.00%
CHEMBL5028 O14672 ADAM10 80.51% 97.50%

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 85245827
LOTUS LTS0173808
wikiData Q104200740