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[16-Acetyloxy-13-(furan-3-yl)-5,10,11-trihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] 2-methylpropanoate

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 c84e2e16-85ae-4852-abd7-b1986d67e404
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [16-acetyloxy-13-(furan-3-yl)-5,10,11-trihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] 2-methylpropanoate
SMILES (Canonical) CC(C)C(=O)OC1C(C(C(C2(C1OC34C(C(=O)OC(C3(C(C(C2=O)(C45CO5)O)O)C)C6=COC=C6)OC(=O)C)C)CC(=O)OC)(C)C)O
SMILES (Isomeric) CC(C)C(=O)OC1C(C(C(C2(C1OC34C(C(=O)OC(C3(C(C(C2=O)(C45CO5)O)O)C)C6=COC=C6)OC(=O)C)C)CC(=O)OC)(C)C)O
InChI InChI=1S/C33H42O15/c1-14(2)24(37)46-19-20(36)28(4,5)17(11-18(35)42-8)29(6)22(19)48-33-23(45-15(3)34)25(38)47-21(16-9-10-43-12-16)30(33,7)27(40)32(41,26(29)39)31(33)13-44-31/h9-10,12,14,17,19-23,27,36,40-41H,11,13H2,1-8H3
InChI Key VQMHGKUJFHWZLU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H42O15
Molecular Weight 678.70 g/mol
Exact Mass 678.25237063 g/mol
Topological Polar Surface Area (TPSA) 218.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 0.55
H-Bond Acceptor 15
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [16-Acetyloxy-13-(furan-3-yl)-5,10,11-trihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8559 85.59%
Caco-2 - 0.8343 83.43%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7488 74.88%
OATP2B1 inhibitior - 0.7190 71.90%
OATP1B1 inhibitior - 0.4138 41.38%
OATP1B3 inhibitior + 0.8333 83.33%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9386 93.86%
P-glycoprotein inhibitior + 0.7960 79.60%
P-glycoprotein substrate + 0.7379 73.79%
CYP3A4 substrate + 0.7180 71.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8481 84.81%
CYP3A4 inhibition - 0.6524 65.24%
CYP2C9 inhibition - 0.7592 75.92%
CYP2C19 inhibition - 0.7784 77.84%
CYP2D6 inhibition - 0.9294 92.94%
CYP1A2 inhibition - 0.8846 88.46%
CYP2C8 inhibition + 0.7443 74.43%
CYP inhibitory promiscuity - 0.8580 85.80%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5947 59.47%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.8886 88.86%
Skin irritation - 0.7839 78.39%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5360 53.60%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.5420 54.20%
skin sensitisation - 0.8553 85.53%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5740 57.40%
Acute Oral Toxicity (c) III 0.4139 41.39%
Estrogen receptor binding + 0.7853 78.53%
Androgen receptor binding + 0.7775 77.75%
Thyroid receptor binding + 0.6114 61.14%
Glucocorticoid receptor binding + 0.7365 73.65%
Aromatase binding + 0.6977 69.77%
PPAR gamma + 0.7470 74.70%
Honey bee toxicity - 0.6600 66.00%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9197 91.97%

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 99.65% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.78% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.47% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.81% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.38% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.26% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.11% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.38% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.33% 94.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.55% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.19% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 83.85% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.53% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.53% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 83.06% 97.79%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.87% 89.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.30% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.10% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.07% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.88% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.80% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.79% 95.50%

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.
Bergia capensis

Cross-Links

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PubChem 163026656
LOTUS LTS0246905
wikiData Q105291369