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(E,6S)-2-hydroxy-9-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-3-en-5-one

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 2900cfe1-354f-476f-9bbb-0937279ce877
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (E,6S)-2-hydroxy-9-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-3-en-5-one
SMILES (Canonical) CC(CCCC1(C(CCC(=CCO)CO1)O)C)C(=O)C=CC(C)(C)O
SMILES (Isomeric) C[C@@H](CCC[C@]1([C@@H](CC/C(=C\CO)/CO1)O)C)C(=O)/C=C/C(C)(C)O
InChI InChI=1S/C20H34O5/c1-15(17(22)9-12-19(2,3)24)6-5-11-20(4)18(23)8-7-16(10-13-21)14-25-20/h9-10,12,15,18,21,23-24H,5-8,11,13-14H2,1-4H3/b12-9+,16-10+/t15-,18+,20-/m0/s1
InChI Key IOVYOEUUUASOTO-OHSQXIOZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H34O5
Molecular Weight 354.50 g/mol
Exact Mass 354.24062418 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 2.54
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E,6S)-2-hydroxy-9-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-3-en-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9442 94.42%
Caco-2 - 0.6299 62.99%
Blood Brain Barrier + 0.5885 58.85%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7624 76.24%
OATP2B1 inhibitior - 0.8633 86.33%
OATP1B1 inhibitior + 0.9101 91.01%
OATP1B3 inhibitior + 0.9416 94.16%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5067 50.67%
BSEP inhibitior + 0.6704 67.04%
P-glycoprotein inhibitior - 0.6397 63.97%
P-glycoprotein substrate - 0.5404 54.04%
CYP3A4 substrate + 0.6513 65.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8711 87.11%
CYP3A4 inhibition - 0.7190 71.90%
CYP2C9 inhibition - 0.8106 81.06%
CYP2C19 inhibition - 0.8107 81.07%
CYP2D6 inhibition - 0.9201 92.01%
CYP1A2 inhibition - 0.8539 85.39%
CYP2C8 inhibition - 0.7566 75.66%
CYP inhibitory promiscuity - 0.9580 95.80%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8928 89.28%
Carcinogenicity (trinary) Non-required 0.6691 66.91%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9316 93.16%
Skin irritation - 0.6779 67.79%
Skin corrosion - 0.9624 96.24%
Ames mutagenesis - 0.5637 56.37%
Human Ether-a-go-go-Related Gene inhibition - 0.7103 71.03%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5402 54.02%
skin sensitisation - 0.7309 73.09%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.6326 63.26%
Acute Oral Toxicity (c) III 0.6290 62.90%
Estrogen receptor binding + 0.8472 84.72%
Androgen receptor binding - 0.6030 60.30%
Thyroid receptor binding + 0.7707 77.07%
Glucocorticoid receptor binding + 0.7406 74.06%
Aromatase binding + 0.7124 71.24%
PPAR gamma + 0.6469 64.69%
Honey bee toxicity - 0.8944 89.44%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8387 83.87%

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 97.39% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.05% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.94% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.79% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.51% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.60% 93.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.10% 94.66%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.24% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.90% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.86% 92.88%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.18% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 84.36% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.23% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.23% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.09% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.21% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.16% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.70% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.62% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.39% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.94% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 81.59% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.99% 97.09%
CHEMBL2514 O95665 Neurotensin receptor 2 80.20% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.17% 82.50%

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.
Montanoa tomentosa

Cross-Links

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PubChem 162996824
LOTUS LTS0182150
wikiData Q105116945