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9-[[9-[[3-(7a-Hydroxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl)-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]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 0f6d08e7-a83d-42e8-ab64-54100d9364e1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name 9-[[9-[[3-(7a-hydroxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl)-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]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)28-7-12-45(56)21-61-42(53)36(45)31(28)13-25(16-46)38(49)59-19-43(54)11-9-30(24(5)6)33-15-27(18-58-41(52)35(33)43)39(50)60-20-44(55)10-8-29(23(3)4)32-14-26(37(47)48)17-57-40(51)34(32)44/h13-15,22-24,28-36,46,54-56H,7-12,16-21H2,1-6H3,(H,47,48)
InChI Key OZSWIYLDENFVQM-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) 250.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.69
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[[9-[[3-(7a-Hydroxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl)-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]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 + 0.9748 97.48%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8295 82.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8539 85.39%
OATP1B3 inhibitior + 0.9147 91.47%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9715 97.15%
P-glycoprotein inhibitior + 0.7552 75.52%
P-glycoprotein substrate + 0.5291 52.91%
CYP3A4 substrate + 0.6868 68.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9102 91.02%
CYP3A4 inhibition - 0.7315 73.15%
CYP2C9 inhibition - 0.6994 69.94%
CYP2C19 inhibition - 0.8914 89.14%
CYP2D6 inhibition - 0.9402 94.02%
CYP1A2 inhibition - 0.9014 90.14%
CYP2C8 inhibition + 0.4793 47.93%
CYP inhibitory promiscuity - 0.9196 91.96%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4719 47.19%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.6076 60.76%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4739 47.39%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.6431 64.31%
skin sensitisation - 0.8628 86.28%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6256 62.56%
Acute Oral Toxicity (c) III 0.4135 41.35%
Estrogen receptor binding + 0.8217 82.17%
Androgen receptor binding + 0.7558 75.58%
Thyroid receptor binding + 0.5151 51.51%
Glucocorticoid receptor binding + 0.7076 70.76%
Aromatase binding + 0.6180 61.80%
PPAR gamma + 0.7640 76.40%
Honey bee toxicity - 0.7416 74.16%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9645 96.45%

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 94.32% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.12% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.43% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.17% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.77% 96.47%
CHEMBL4072 P07858 Cathepsin B 90.47% 93.67%
CHEMBL1937 Q92769 Histone deacetylase 2 90.40% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.15% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.99% 93.00%
CHEMBL2664 P23526 Adenosylhomocysteinase 88.01% 86.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.52% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.68% 89.00%
CHEMBL5028 O14672 ADAM10 85.36% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.52% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.88% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.73% 90.08%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.97% 95.17%
CHEMBL340 P08684 Cytochrome P450 3A4 82.03% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.65% 96.38%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.26% 98.75%

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 163019586
LOTUS LTS0153688
wikiData Q104194102