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9-hydroxy-9-[[9-hydroxy-9-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-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 cb0b065c-c400-42d9-845e-612ad00fa964
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name 9-hydroxy-9-[[9-hydroxy-9-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-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/C45H60O15/c1-22(2)29-8-7-25-17-56-41(51)35(25)32(29)13-26(16-46)39(49)59-20-44(54)12-10-31(24(5)6)34-15-28(19-58-43(53)37(34)44)40(50)60-21-45(55)11-9-30(23(3)4)33-14-27(38(47)48)18-57-42(52)36(33)45/h13-15,22-24,29-34,36-37,46,54-55H,7-12,16-21H2,1-6H3,(H,47,48)
InChI Key YWJHSQZZKWLTCN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H60O15
Molecular Weight 840.90 g/mol
Exact Mass 840.39322120 g/mol
Topological Polar Surface Area (TPSA) 229.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.64
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-hydroxy-9-[[9-hydroxy-9-[[2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-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 + 0.9802 98.02%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8585 85.85%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8786 87.86%
OATP1B3 inhibitior + 0.8985 89.85%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9779 97.79%
P-glycoprotein inhibitior + 0.7615 76.15%
P-glycoprotein substrate - 0.5127 51.27%
CYP3A4 substrate + 0.6973 69.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9142 91.42%
CYP3A4 inhibition - 0.7352 73.52%
CYP2C9 inhibition - 0.6788 67.88%
CYP2C19 inhibition - 0.9016 90.16%
CYP2D6 inhibition - 0.9421 94.21%
CYP1A2 inhibition - 0.8957 89.57%
CYP2C8 inhibition + 0.5397 53.97%
CYP inhibitory promiscuity - 0.9229 92.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4819 48.19%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9043 90.43%
Skin irritation - 0.5779 57.79%
Skin corrosion - 0.9377 93.77%
Ames mutagenesis - 0.5470 54.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4034 40.34%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.5431 54.31%
skin sensitisation - 0.8702 87.02%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7173 71.73%
Acute Oral Toxicity (c) III 0.5311 53.11%
Estrogen receptor binding + 0.8374 83.74%
Androgen receptor binding + 0.7670 76.70%
Thyroid receptor binding + 0.5348 53.48%
Glucocorticoid receptor binding + 0.7334 73.34%
Aromatase binding + 0.6344 63.44%
PPAR gamma + 0.7552 75.52%
Honey bee toxicity - 0.7629 76.29%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9685 96.85%

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 94.98% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.58% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.65% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.37% 95.56%
CHEMBL5028 O14672 ADAM10 88.48% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.31% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.96% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.57% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.94% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.74% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.43% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.16% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.60% 96.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.58% 93.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.48% 92.62%

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 162908249
LOTUS LTS0138891
wikiData Q104202148