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Methyl 5,7,12,20,22,27-hexahydroxy-24-methyl-9,18-dioxo-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 74eed978-48b7-44cf-b186-5d71ac09b1d4
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name methyl 5,7,12,20,22,27-hexahydroxy-24-methyl-9,18-dioxo-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) CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C=CC3(C2O)CC5=CC(=C6C(=C7C(=O)CCC(C7(OC6=C45)C(=O)OC)O)O)O)O
SMILES (Isomeric) CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C=CC3(C2O)CC5=CC(=C6C(=C7C(=O)CCC(C7(OC6=C45)C(=O)OC)O)O)O)O
InChI InChI=1S/C31H26O11/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/h5-9,13,18,28,33-35,37-39H,3-4,10H2,1-2H3
InChI Key KRINFOILAJKMTP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H26O11
Molecular Weight 574.50 g/mol
Exact Mass 574.14751164 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.48
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 5,7,12,20,22,27-hexahydroxy-24-methyl-9,18-dioxo-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 - 0.8642 86.42%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5686 56.86%
OATP2B1 inhibitior - 0.7134 71.34%
OATP1B1 inhibitior + 0.8606 86.06%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7891 78.91%
BSEP inhibitior + 0.8828 88.28%
P-glycoprotein inhibitior + 0.6904 69.04%
P-glycoprotein substrate + 0.5749 57.49%
CYP3A4 substrate + 0.7241 72.41%
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 + 0.6880 68.80%
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 - 0.8947 89.47%
Skin irritation - 0.7129 71.29%
Skin corrosion - 0.9117 91.17%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4412 44.12%
Micronuclear + 0.6259 62.59%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8178 81.78%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) I 0.3837 38.37%
Estrogen receptor binding + 0.8502 85.02%
Androgen receptor binding + 0.7222 72.22%
Thyroid receptor binding + 0.5816 58.16%
Glucocorticoid receptor binding + 0.7909 79.09%
Aromatase binding + 0.6513 65.13%
PPAR gamma + 0.6590 65.90%
Honey bee toxicity - 0.7738 77.38%
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 99.57% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.95% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.38% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.60% 96.38%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 94.58% 91.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.28% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.56% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.19% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.33% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.24% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.05% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.43% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.88% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.87% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.96% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.79% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.48% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.56% 91.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.03% 90.71%
CHEMBL5028 O14672 ADAM10 83.40% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.69% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.19% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.91% 86.33%
CHEMBL4208 P20618 Proteasome component C5 81.63% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.52% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.16% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 81.00% 89.63%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.64% 93.04%
CHEMBL205 P00918 Carbonic anhydrase II 80.53% 98.44%
CHEMBL2056 P21728 Dopamine D1 receptor 80.52% 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 78144717
LOTUS LTS0198246
wikiData Q104170551