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Methyl 27-acetyloxy-8,13,15,20,22-pentahydroxy-29-methyl-11,18-dioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3,5(14),12,15,19,21(26),22,24,28-nonaene-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 a9eb4f4f-6557-45b1-a849-d28c276787b9
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name methyl 27-acetyloxy-8,13,15,20,22-pentahydroxy-29-methyl-11,18-dioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3,5(14),12,15,19,21(26),22,24,28-nonaene-7-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H28O12/c1-12-10-32-11-14-9-18-23(29(41)24-17(36)7-8-19(37)33(24,45-18)31(42)43-3)26(38)21(14)20(12)27(39)25(32)28(40)22-15(5-4-6-16(22)35)30(32)44-13(2)34/h4-6,9-10,19-20,30,35,37-38,40-41H,7-8,11H2,1-3H3
InChI Key XJLSYLMIJJHRIP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H28O12
Molecular Weight 616.60 g/mol
Exact Mass 616.15807632 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.14
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 27-acetyloxy-8,13,15,20,22-pentahydroxy-29-methyl-11,18-dioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3,5(14),12,15,19,21(26),22,24,28-nonaene-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 + 0.8957 89.57%
Caco-2 - 0.8409 84.09%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5052 50.52%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior + 0.8631 86.31%
OATP1B3 inhibitior + 0.9025 90.25%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.9036 90.36%
P-glycoprotein inhibitior + 0.7492 74.92%
P-glycoprotein substrate + 0.7013 70.13%
CYP3A4 substrate + 0.7346 73.46%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8617 86.17%
CYP3A4 inhibition - 0.8557 85.57%
CYP2C9 inhibition - 0.7281 72.81%
CYP2C19 inhibition - 0.7176 71.76%
CYP2D6 inhibition - 0.8352 83.52%
CYP1A2 inhibition - 0.5768 57.68%
CYP2C8 inhibition + 0.7713 77.13%
CYP inhibitory promiscuity - 0.8422 84.22%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5301 53.01%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9208 92.08%
Skin irritation - 0.7039 70.39%
Skin corrosion - 0.9208 92.08%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4533 45.33%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8210 82.10%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6251 62.51%
Acute Oral Toxicity (c) I 0.3143 31.43%
Estrogen receptor binding + 0.8583 85.83%
Androgen receptor binding + 0.7159 71.59%
Thyroid receptor binding + 0.5403 54.03%
Glucocorticoid receptor binding + 0.8512 85.12%
Aromatase binding + 0.6725 67.25%
PPAR gamma + 0.6924 69.24%
Honey bee toxicity - 0.7321 73.21%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9387 93.87%

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 99.78% 91.11%
CHEMBL205 P00918 Carbonic anhydrase II 98.69% 98.44%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.90% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.60% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.49% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.31% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.93% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.45% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.87% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.80% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.39% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.06% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.95% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.53% 93.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.22% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.80% 91.07%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.78% 96.00%
CHEMBL2056 P21728 Dopamine D1 receptor 87.06% 91.00%
CHEMBL5028 O14672 ADAM10 85.82% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.65% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.55% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.50% 100.00%
CHEMBL261 P00915 Carbonic anhydrase I 82.82% 96.76%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.74% 99.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.30% 93.04%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 81.06% 91.79%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.94% 97.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.89% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 80.56% 94.73%
CHEMBL4422 O14842 Free fatty acid receptor 1 80.19% 93.33%

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 49817477
LOTUS LTS0271179
wikiData Q104201040