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10-[4-[[2-hydroxy-2-(2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic 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 1b76ff9d-48ab-45fd-8b19-9bbbab4c58cb
Taxonomy Organoheterocyclic compounds > Pyranodioxins
IUPAC Name 10-[4-[[2-hydroxy-2-(2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid
SMILES (Canonical) CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(=O)CCCC=CC=CC(=O)O)(C)C)OC)OCO2)O)O)C
SMILES (Isomeric) CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(=O)CCCC=CC=CC(=O)O)(C)C)OC)OCO2)O)O)C
InChI InChI=1S/C30H45NO11/c1-17-15-30(37,42-19(3)18(17)2)25(35)27(36)31-28-24-23(39-16-40-28)26(38-6)29(4,5)21(41-24)14-20(32)12-10-8-7-9-11-13-22(33)34/h7,9,11,13,18-19,21,23-26,28,35,37H,1,8,10,12,14-16H2,2-6H3,(H,31,36)(H,33,34)
InChI Key FEFNCJCBHKHTHJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H45NO11
Molecular Weight 595.70 g/mol
Exact Mass 595.29926125 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.99
H-Bond Acceptor 10
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 10-[4-[[2-hydroxy-2-(2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5868 58.68%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6276 62.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8140 81.40%
OATP1B3 inhibitior + 0.9175 91.75%
MATE1 inhibitior - 0.9446 94.46%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.5539 55.39%
P-glycoprotein inhibitior + 0.6920 69.20%
P-glycoprotein substrate + 0.7085 70.85%
CYP3A4 substrate + 0.7145 71.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8803 88.03%
CYP3A4 inhibition - 0.7147 71.47%
CYP2C9 inhibition - 0.8433 84.33%
CYP2C19 inhibition - 0.8550 85.50%
CYP2D6 inhibition - 0.9340 93.40%
CYP1A2 inhibition - 0.8509 85.09%
CYP2C8 inhibition + 0.6997 69.97%
CYP inhibitory promiscuity - 0.8586 85.86%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5913 59.13%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9259 92.59%
Skin irritation - 0.7312 73.12%
Skin corrosion - 0.9285 92.85%
Ames mutagenesis + 0.5446 54.46%
Human Ether-a-go-go-Related Gene inhibition - 0.3981 39.81%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5072 50.72%
skin sensitisation - 0.8379 83.79%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6117 61.17%
Acute Oral Toxicity (c) III 0.6430 64.30%
Estrogen receptor binding + 0.6829 68.29%
Androgen receptor binding + 0.6529 65.29%
Thyroid receptor binding - 0.5296 52.96%
Glucocorticoid receptor binding + 0.7895 78.95%
Aromatase binding + 0.6844 68.44%
PPAR gamma + 0.7352 73.52%
Honey bee toxicity - 0.6506 65.06%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9144 91.44%

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 99.11% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.53% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.27% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.44% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 92.85% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.26% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.04% 92.88%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.58% 89.50%
CHEMBL5028 O14672 ADAM10 86.27% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.16% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.75% 91.24%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.59% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.84% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.37% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.30% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 82.25% 94.73%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.11% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.80% 96.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.67% 97.28%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.12% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.93% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.90% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.81% 96.47%
CHEMBL2581 P07339 Cathepsin D 80.45% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.02% 96.77%

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 73836809
LOTUS LTS0161525
wikiData Q104993949