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Methyl 2-[1,9,10,17-tetraacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-11,16-dihydroxy-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate

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 75dcc183-3b99-41e9-8012-ce0cf038749f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name methyl 2-[1,9,10,17-tetraacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-11,16-dihydroxy-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate
SMILES (Canonical) CC(=O)OCC12C(C3(CC1(C(C3OC(=O)C)(C4C56C2(C(C(C(C5CC(O4)(O6)C)(C)C(C7=COC=C7)OC(=O)C)OC(=O)C)OC(=O)C)O)OC(=O)C)O)C)CC(=O)OC
SMILES (Isomeric) CC(=O)OCC12C(C3(CC1(C(C3OC(=O)C)(C4C56C2(C(C(C(C5CC(O4)(O6)C)(C)C(C7=COC=C7)OC(=O)C)OC(=O)C)OC(=O)C)O)OC(=O)C)O)C)CC(=O)OC
InChI InChI=1S/C40H50O19/c1-18(41)52-17-36-25(13-27(47)50-10)33(7)16-37(36,48)39(57-23(6)46,31(33)56-22(5)45)32-38-26(14-34(8,58-32)59-38)35(9,28(53-19(2)42)24-11-12-51-15-24)29(54-20(3)43)30(40(36,38)49)55-21(4)44/h11-12,15,25-26,28-32,48-49H,13-14,16-17H2,1-10H3
InChI Key TZCITTVLLNKXJI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H50O19
Molecular Weight 834.80 g/mol
Exact Mass 834.29462936 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 1.52
H-Bond Acceptor 19
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-[1,9,10,17-tetraacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-11,16-dihydroxy-5,8,14-trimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8665 86.65%
Caco-2 - 0.8408 84.08%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6680 66.80%
OATP2B1 inhibitior - 0.7183 71.83%
OATP1B1 inhibitior + 0.7594 75.94%
OATP1B3 inhibitior + 0.9191 91.91%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8864 88.64%
BSEP inhibitior + 0.9917 99.17%
P-glycoprotein inhibitior + 0.8073 80.73%
P-glycoprotein substrate + 0.7210 72.10%
CYP3A4 substrate + 0.7135 71.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8470 84.70%
CYP3A4 inhibition - 0.7369 73.69%
CYP2C9 inhibition - 0.9130 91.30%
CYP2C19 inhibition - 0.9401 94.01%
CYP2D6 inhibition - 0.9513 95.13%
CYP1A2 inhibition - 0.9144 91.44%
CYP2C8 inhibition + 0.7141 71.41%
CYP inhibitory promiscuity - 0.9184 91.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5999 59.99%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8925 89.25%
Skin irritation - 0.7201 72.01%
Skin corrosion - 0.9515 95.15%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7724 77.24%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6216 62.16%
skin sensitisation - 0.9146 91.46%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6518 65.18%
Acute Oral Toxicity (c) I 0.6446 64.46%
Estrogen receptor binding + 0.7661 76.61%
Androgen receptor binding + 0.7775 77.75%
Thyroid receptor binding + 0.6148 61.48%
Glucocorticoid receptor binding + 0.7407 74.07%
Aromatase binding + 0.6787 67.87%
PPAR gamma + 0.7636 76.36%
Honey bee toxicity - 0.6789 67.89%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9584 95.84%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.22% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.89% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.90% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.85% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 90.74% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 89.52% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 88.98% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.96% 94.00%
CHEMBL5028 O14672 ADAM10 88.30% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.27% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 87.64% 98.03%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.56% 95.71%
CHEMBL4208 P20618 Proteasome component C5 86.16% 90.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.77% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.92% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.65% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.12% 97.25%
CHEMBL2581 P07339 Cathepsin D 83.01% 98.95%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 82.99% 91.65%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.18% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.08% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.00% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.87% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.76% 96.00%

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.
Chukrasia tabularis

Cross-Links

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PubChem 75215097
LOTUS LTS0126265
wikiData Q105267979