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[(1S,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate

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 2100afc6-74ee-4f36-bb50-0a30dcca5c00
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name [(1S,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate
SMILES (Canonical) CC(CCC=C(C)C)C1C(CC2(C(O2)CC=C(C1COC(=O)C)C=O)C)O
SMILES (Isomeric) C[C@H](CCC=C(C)C)[C@@H]1[C@@H](C[C@@]2([C@@H](O2)CC=C([C@H]1COC(=O)C)C=O)C)O
InChI InChI=1S/C22H34O5/c1-14(2)7-6-8-15(3)21-18(13-26-16(4)24)17(12-23)9-10-20-22(5,27-20)11-19(21)25/h7,9,12,15,18-21,25H,6,8,10-11,13H2,1-5H3/t15-,18-,19-,20+,21+,22-/m1/s1
InChI Key UCDYQMDWYRMCHG-MNHZQJCVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H34O5
Molecular Weight 378.50 g/mol
Exact Mass 378.24062418 g/mol
Topological Polar Surface Area (TPSA) 76.10 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.60
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9713 97.13%
Caco-2 + 0.6703 67.03%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7785 77.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8423 84.23%
OATP1B3 inhibitior + 0.9412 94.12%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9418 94.18%
P-glycoprotein inhibitior + 0.6009 60.09%
P-glycoprotein substrate - 0.5882 58.82%
CYP3A4 substrate + 0.6414 64.14%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate - 0.8865 88.65%
CYP3A4 inhibition - 0.6176 61.76%
CYP2C9 inhibition - 0.6273 62.73%
CYP2C19 inhibition - 0.7711 77.11%
CYP2D6 inhibition - 0.9337 93.37%
CYP1A2 inhibition - 0.5326 53.26%
CYP2C8 inhibition - 0.7953 79.53%
CYP inhibitory promiscuity - 0.9438 94.38%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6402 64.02%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.9510 95.10%
Skin irritation - 0.5354 53.54%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6930 69.30%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.5355 53.55%
skin sensitisation - 0.7474 74.74%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6947 69.47%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.6816 68.16%
Acute Oral Toxicity (c) III 0.5780 57.80%
Estrogen receptor binding + 0.7577 75.77%
Androgen receptor binding + 0.5818 58.18%
Thyroid receptor binding + 0.6370 63.70%
Glucocorticoid receptor binding + 0.7809 78.09%
Aromatase binding + 0.5264 52.64%
PPAR gamma + 0.5963 59.63%
Honey bee toxicity - 0.8161 81.61%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6255 62.55%
Fish aquatic toxicity + 0.9748 97.48%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.75% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 97.93% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.80% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.87% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.16% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 91.26% 94.73%
CHEMBL240 Q12809 HERG 90.03% 89.76%
CHEMBL340 P08684 Cytochrome P450 3A4 89.87% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.86% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 88.48% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.87% 97.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.75% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.68% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.93% 94.62%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.81% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.44% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.98% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.92% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.08% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.48% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.12% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.09% 96.00%

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 163193718
LOTUS LTS0010180
wikiData Q105269841