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methyl (1S,2S,3R,6R,7S)-3-[(2E,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate

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 261e0bf1-faa8-46ab-ae02-d24de9eb3303
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name methyl (1S,2S,3R,6R,7S)-3-[(2E,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate
SMILES (Canonical) CC(=O)OCC(=CC=CC(C)(C)O)C1CCC2(CC(C1C(=O)OC)(CCC2O)O)C
SMILES (Isomeric) CC(=O)OC/C(=C/C=C/C(C)(C)O)/[C@@H]1CC[C@@]2(C[C@]([C@H]1C(=O)OC)(CC[C@@H]2O)O)C
InChI InChI=1S/C23H36O7/c1-15(24)30-13-16(7-6-10-21(2,3)27)17-8-11-22(4)14-23(28,12-9-18(22)25)19(17)20(26)29-5/h6-7,10,17-19,25,27-28H,8-9,11-14H2,1-5H3/b10-6+,16-7-/t17-,18-,19+,22+,23-/m0/s1
InChI Key AZMYPPRBOSDBMG-IDBGUKRESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H36O7
Molecular Weight 424.50 g/mol
Exact Mass 424.24610348 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.28
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1S,2S,3R,6R,7S)-3-[(2E,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9860 98.60%
Caco-2 - 0.5304 53.04%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8709 87.09%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8897 88.97%
OATP1B3 inhibitior + 0.8676 86.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6749 67.49%
BSEP inhibitior + 0.8781 87.81%
P-glycoprotein inhibitior - 0.6090 60.90%
P-glycoprotein substrate - 0.5435 54.35%
CYP3A4 substrate + 0.6857 68.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8922 89.22%
CYP3A4 inhibition - 0.7593 75.93%
CYP2C9 inhibition - 0.5286 52.86%
CYP2C19 inhibition - 0.8361 83.61%
CYP2D6 inhibition - 0.9476 94.76%
CYP1A2 inhibition - 0.7122 71.22%
CYP2C8 inhibition + 0.5177 51.77%
CYP inhibitory promiscuity - 0.9424 94.24%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6701 67.01%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9296 92.96%
Skin irritation - 0.6467 64.67%
Skin corrosion - 0.9695 96.95%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7586 75.86%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.7930 79.30%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.7352 73.52%
Acute Oral Toxicity (c) III 0.3438 34.38%
Estrogen receptor binding + 0.7902 79.02%
Androgen receptor binding + 0.7279 72.79%
Thyroid receptor binding + 0.6264 62.64%
Glucocorticoid receptor binding + 0.8302 83.02%
Aromatase binding + 0.7137 71.37%
PPAR gamma + 0.5183 51.83%
Honey bee toxicity - 0.6395 63.95%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9891 98.91%

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
CHEMBL4040 P28482 MAP kinase ERK2 97.46% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.19% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.13% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.19% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.08% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.13% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.80% 91.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.38% 94.33%
CHEMBL2581 P07339 Cathepsin D 90.01% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 87.90% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.44% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.02% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.76% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.47% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.84% 97.09%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.67% 98.99%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.36% 100.00%
CHEMBL236 P41143 Delta opioid receptor 83.31% 99.35%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.90% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.86% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.61% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.08% 92.88%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.70% 96.77%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.60% 90.93%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.29% 97.28%

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 163025398
LOTUS LTS0149898
wikiData Q104921798