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methyl (1S,2S,5S,6R,9R,10S,12R,18S)-18-[(S)-furan-3-yl(hydroxy)methyl]-4,4,9,18-tetramethyl-3,8,14-trioxo-7,11,15-trioxapentacyclo[10.3.3.01,12.02,10.05,9]octadecane-6-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 c28c216b-e8d3-4ba7-b0bd-dee0a08bd5d0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name methyl (1S,2S,5S,6R,9R,10S,12R,18S)-18-[(S)-furan-3-yl(hydroxy)methyl]-4,4,9,18-tetramethyl-3,8,14-trioxo-7,11,15-trioxapentacyclo[10.3.3.01,12.02,10.05,9]octadecane-6-carboxylate
SMILES (Canonical) CC1(C2C(OC(=O)C2(C3C(C1=O)C45CCC(C4(O3)CC(=O)O5)(C)C(C6=COC=C6)O)C)C(=O)OC)C
SMILES (Isomeric) C[C@]1(CC[C@]23[C@]1(CC(=O)O2)O[C@H]4[C@@H]3C(=O)C([C@H]5[C@]4(C(=O)O[C@H]5C(=O)OC)C)(C)C)[C@H](C6=COC=C6)O
InChI InChI=1S/C26H30O10/c1-22(2)16-15(20(30)32-5)34-21(31)24(16,4)19-14(18(22)29)25-8-7-23(3,17(28)12-6-9-33-11-12)26(25,36-19)10-13(27)35-25/h6,9,11,14-17,19,28H,7-8,10H2,1-5H3/t14-,15+,16-,17-,19-,23-,24+,25-,26+/m0/s1
InChI Key AFVCVMTZGVHNFF-URUSFHLUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H30O10
Molecular Weight 502.50 g/mol
Exact Mass 502.18389715 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.88
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1S,2S,5S,6R,9R,10S,12R,18S)-18-[(S)-furan-3-yl(hydroxy)methyl]-4,4,9,18-tetramethyl-3,8,14-trioxo-7,11,15-trioxapentacyclo[10.3.3.01,12.02,10.05,9]octadecane-6-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9656 96.56%
Caco-2 - 0.7382 73.82%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8075 80.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7811 78.11%
OATP1B3 inhibitior - 0.2506 25.06%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior + 0.7136 71.36%
P-glycoprotein inhibitior + 0.7279 72.79%
P-glycoprotein substrate + 0.6542 65.42%
CYP3A4 substrate + 0.7033 70.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8305 83.05%
CYP3A4 inhibition - 0.5305 53.05%
CYP2C9 inhibition - 0.7579 75.79%
CYP2C19 inhibition - 0.7635 76.35%
CYP2D6 inhibition - 0.9567 95.67%
CYP1A2 inhibition - 0.6500 65.00%
CYP2C8 inhibition + 0.6212 62.12%
CYP inhibitory promiscuity - 0.9655 96.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5510 55.10%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8912 89.12%
Skin irritation - 0.6804 68.04%
Skin corrosion - 0.8832 88.32%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4293 42.93%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.6450 64.50%
skin sensitisation - 0.8827 88.27%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.6262 62.62%
Acute Oral Toxicity (c) III 0.3388 33.88%
Estrogen receptor binding + 0.8021 80.21%
Androgen receptor binding + 0.7479 74.79%
Thyroid receptor binding + 0.6263 62.63%
Glucocorticoid receptor binding + 0.8065 80.65%
Aromatase binding + 0.7176 71.76%
PPAR gamma + 0.6969 69.69%
Honey bee toxicity - 0.6465 64.65%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9761 97.61%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.23% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.86% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.39% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.96% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 93.51% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.24% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.04% 98.95%
CHEMBL2039 P27338 Monoamine oxidase B 87.32% 92.51%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.21% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.47% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 85.56% 91.19%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.74% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.64% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.25% 97.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.17% 94.80%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.07% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.91% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.86% 92.62%
CHEMBL5028 O14672 ADAM10 82.27% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 81.68% 94.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.45% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.04% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.03% 97.25%

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.
Heynea trijuga

Cross-Links

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PubChem 163187590
LOTUS LTS0248144
wikiData Q104911573