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[6-(10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl)-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 2-hydroxy-3-methylpentanoate

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 54cc324e-67c2-4a43-bcae-dcb87a249966
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [6-(10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl)-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 2-hydroxy-3-methylpentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H44O14/c1-8-16(2)25(39)30(41)48-28-26(46-15-36)23(17(3)35(43)21(38)11-20(33(28,35)7)19-9-10-44-13-19)32(6)22(47-18(4)37)12-34(42)24-27(32)31(5,49-34)14-45-29(24)40/h9-10,13,15-16,20,22-28,39,42-43H,3,8,11-12,14H2,1-2,4-7H3
InChI Key SYTTZGLQOMBQTM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H44O14
Molecular Weight 688.70 g/mol
Exact Mass 688.27310607 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.73
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-(10-acetyloxy-1-hydroxy-3,9-dimethyl-6-oxo-2,5-dioxatricyclo[5.4.0.03,8]undecan-9-yl)-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 2-hydroxy-3-methylpentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9863 98.63%
Caco-2 - 0.8397 83.97%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6969 69.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3727 37.27%
OATP1B3 inhibitior - 0.3533 35.33%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9364 93.64%
BSEP inhibitior + 0.9176 91.76%
P-glycoprotein inhibitior + 0.7813 78.13%
P-glycoprotein substrate + 0.7227 72.27%
CYP3A4 substrate + 0.7122 71.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8622 86.22%
CYP3A4 inhibition + 0.5747 57.47%
CYP2C9 inhibition - 0.6891 68.91%
CYP2C19 inhibition - 0.7795 77.95%
CYP2D6 inhibition - 0.9438 94.38%
CYP1A2 inhibition - 0.8341 83.41%
CYP2C8 inhibition + 0.7685 76.85%
CYP inhibitory promiscuity - 0.7007 70.07%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5847 58.47%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.5851 58.51%
Skin corrosion - 0.9354 93.54%
Ames mutagenesis - 0.5937 59.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4429 44.29%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.6426 64.26%
skin sensitisation - 0.8445 84.45%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.5737 57.37%
Acute Oral Toxicity (c) I 0.5107 51.07%
Estrogen receptor binding + 0.7689 76.89%
Androgen receptor binding + 0.7614 76.14%
Thyroid receptor binding + 0.5839 58.39%
Glucocorticoid receptor binding + 0.7907 79.07%
Aromatase binding + 0.6485 64.85%
PPAR gamma + 0.7462 74.62%
Honey bee toxicity - 0.7376 73.76%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9967 99.67%

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
CHEMBL2581 P07339 Cathepsin D 98.12% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.09% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.57% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.58% 94.45%
CHEMBL3524 P56524 Histone deacetylase 4 93.88% 92.97%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.63% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.23% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.72% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.49% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.26% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.45% 98.75%
CHEMBL1937 Q92769 Histone deacetylase 2 88.34% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.93% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.76% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.04% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.51% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 86.16% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.81% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.08% 91.24%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.02% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.01% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.89% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.20% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.51% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.00% 89.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.65% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.16% 97.09%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.24% 80.00%

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.
Aphanamixis polystachya

Cross-Links

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PubChem 75597910
LOTUS LTS0076748
wikiData Q105263788