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Methyl 5,7,12,20,22-pentahydroxy-24-methyl-9,18,27-trioxo-14-oxaheptacyclo[15.10.2.01,19.03,16.06,15.08,13.021,26]nonacosa-3,5,7,15,19,21(26),22,24,28-nonaene-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 f0fa1a99-282d-44b2-9945-13f0fb848987
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name methyl 5,7,12,20,22-pentahydroxy-24-methyl-9,18,27-trioxo-14-oxaheptacyclo[15.10.2.01,19.03,16.06,15.08,13.021,26]nonacosa-3,5,7,15,19,21(26),22,24,28-nonaene-13-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H24O11/c1-11-7-14-20(16(33)8-11)25(37)23-24(36)13-5-6-30(23,28(14)39)10-12-9-17(34)21-26(38)22-15(32)3-4-18(35)31(22,29(40)41-2)42-27(21)19(12)13/h5-9,13,18,33-35,37-38H,3-4,10H2,1-2H3
InChI Key HVHUQDDJNAABOF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H24O11
Molecular Weight 572.50 g/mol
Exact Mass 572.13186158 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.63
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 5,7,12,20,22-pentahydroxy-24-methyl-9,18,27-trioxo-14-oxaheptacyclo[15.10.2.01,19.03,16.06,15.08,13.021,26]nonacosa-3,5,7,15,19,21(26),22,24,28-nonaene-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 + 0.9065 90.65%
Caco-2 - 0.8624 86.24%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5686 56.86%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.8576 85.76%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7891 78.91%
BSEP inhibitior + 0.8730 87.30%
P-glycoprotein inhibitior + 0.7224 72.24%
P-glycoprotein substrate + 0.5677 56.77%
CYP3A4 substrate + 0.7238 72.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8675 86.75%
CYP3A4 inhibition - 0.7930 79.30%
CYP2C9 inhibition - 0.6936 69.36%
CYP2C19 inhibition - 0.6409 64.09%
CYP2D6 inhibition - 0.7392 73.92%
CYP1A2 inhibition - 0.5913 59.13%
CYP2C8 inhibition + 0.6820 68.20%
CYP inhibitory promiscuity - 0.8140 81.40%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5398 53.98%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.8950 89.50%
Skin irritation - 0.7129 71.29%
Skin corrosion - 0.9117 91.17%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4848 48.48%
Micronuclear + 0.6259 62.59%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8178 81.78%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6001 60.01%
Acute Oral Toxicity (c) I 0.3837 38.37%
Estrogen receptor binding + 0.8165 81.65%
Androgen receptor binding + 0.7305 73.05%
Thyroid receptor binding + 0.5606 56.06%
Glucocorticoid receptor binding + 0.8080 80.80%
Aromatase binding + 0.6295 62.95%
PPAR gamma + 0.6690 66.90%
Honey bee toxicity - 0.7786 77.86%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9330 93.30%

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 99.02% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.03% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.71% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.20% 83.82%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 94.70% 91.79%
CHEMBL2581 P07339 Cathepsin D 92.78% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.37% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.04% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.79% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.16% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.81% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.77% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.97% 93.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.58% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.99% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.35% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.14% 93.04%
CHEMBL4208 P20618 Proteasome component C5 85.94% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.32% 97.09%
CHEMBL261 P00915 Carbonic anhydrase I 84.95% 96.76%
CHEMBL5028 O14672 ADAM10 83.64% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.40% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.21% 90.71%
CHEMBL226 P30542 Adenosine A1 receptor 80.39% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.39% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.33% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.32% 95.89%
CHEMBL230 P35354 Cyclooxygenase-2 80.26% 89.63%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73822839
LOTUS LTS0105450
wikiData Q104168433