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9-[[3-[2-carboxy-3-hydroxy-3-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid

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 6272b706-288b-4dfc-939e-ff9e9324557d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name 9-[[3-[2-carboxy-3-hydroxy-3-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H62O16/c1-22(2)29-8-7-25-18-58-42(54)35(25)32(29)13-26(16-46)40(52)60-20-44(56)11-9-30(23(3)4)33(36(44)39(50)51)14-27(17-47)41(53)61-21-45(57)12-10-31(24(5)6)34-15-28(38(48)49)19-59-43(55)37(34)45/h13-15,22-24,29-34,36-37,46-47,56-57H,7-12,16-21H2,1-6H3,(H,48,49)(H,50,51)
InChI Key BSUKTQJHXQIJRW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H62O16
Molecular Weight 859.00 g/mol
Exact Mass 858.40378589 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[[3-[2-carboxy-3-hydroxy-3-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9366 93.66%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8236 82.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8684 86.84%
OATP1B3 inhibitior + 0.9011 90.11%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9793 97.93%
P-glycoprotein inhibitior + 0.7538 75.38%
P-glycoprotein substrate + 0.5735 57.35%
CYP3A4 substrate + 0.7132 71.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9142 91.42%
CYP3A4 inhibition - 0.8556 85.56%
CYP2C9 inhibition - 0.7099 70.99%
CYP2C19 inhibition - 0.8874 88.74%
CYP2D6 inhibition - 0.9358 93.58%
CYP1A2 inhibition - 0.9070 90.70%
CYP2C8 inhibition + 0.5251 52.51%
CYP inhibitory promiscuity - 0.8890 88.90%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4610 46.10%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9027 90.27%
Skin irritation - 0.5475 54.75%
Skin corrosion - 0.9375 93.75%
Ames mutagenesis - 0.5270 52.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3799 37.99%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5032 50.32%
skin sensitisation - 0.8898 88.98%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7172 71.72%
Acute Oral Toxicity (c) III 0.6237 62.37%
Estrogen receptor binding + 0.8294 82.94%
Androgen receptor binding + 0.7654 76.54%
Thyroid receptor binding + 0.5397 53.97%
Glucocorticoid receptor binding + 0.7339 73.39%
Aromatase binding + 0.6284 62.84%
PPAR gamma + 0.7655 76.55%
Honey bee toxicity - 0.6767 67.67%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9656 96.56%

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 95.99% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.37% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.99% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.24% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.97% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.14% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.72% 96.47%
CHEMBL5028 O14672 ADAM10 88.48% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.67% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.14% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.89% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.70% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.59% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.48% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.35% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.35% 93.00%

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 163079398
LOTUS LTS0002801
wikiData Q103816986