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methyl (1S,4S,5R,9S)-4-(1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl)-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-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 e3da15a2-a239-4731-9c29-b70f020b4ca2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name methyl (1S,4S,5R,9S)-4-(1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl)-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H36O7/c1-14-7-10-19-23(5,30-19)12-11-17(20(14)21(26)28-6)16(13-29-15(2)24)8-9-18(25)22(3,4)27/h8,17-20,25,27H,1,7,9-13H2,2-6H3/t17-,18?,19+,20+,23+/m1/s1
InChI Key URLHJBAPTRSOSU-GGXDUWBJSA-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) 106.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.69
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1S,4S,5R,9S)-4-(1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl)-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9459 94.59%
Caco-2 - 0.6103 61.03%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7637 76.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9081 90.81%
OATP1B3 inhibitior + 0.9352 93.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7285 72.85%
P-glycoprotein inhibitior - 0.5525 55.25%
P-glycoprotein substrate - 0.5544 55.44%
CYP3A4 substrate + 0.6683 66.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8596 85.96%
CYP3A4 inhibition + 0.7055 70.55%
CYP2C9 inhibition - 0.5948 59.48%
CYP2C19 inhibition - 0.7394 73.94%
CYP2D6 inhibition - 0.9260 92.60%
CYP1A2 inhibition - 0.6473 64.73%
CYP2C8 inhibition + 0.5368 53.68%
CYP inhibitory promiscuity - 0.9489 94.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6998 69.98%
Eye corrosion - 0.9789 97.89%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.7002 70.02%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5786 57.86%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.5799 57.99%
skin sensitisation - 0.7059 70.59%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6109 61.09%
Acute Oral Toxicity (c) III 0.5839 58.39%
Estrogen receptor binding + 0.8206 82.06%
Androgen receptor binding + 0.6328 63.28%
Thyroid receptor binding + 0.6659 66.59%
Glucocorticoid receptor binding + 0.7768 77.68%
Aromatase binding + 0.5871 58.71%
PPAR gamma + 0.6844 68.44%
Honey bee toxicity - 0.7338 73.38%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9797 97.97%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.75% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.42% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.85% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.33% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.49% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.44% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 90.49% 91.19%
CHEMBL240 Q12809 HERG 90.15% 89.76%
CHEMBL5028 O14672 ADAM10 85.70% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.13% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.04% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.03% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.99% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.94% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.50% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.23% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.11% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 83.80% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.61% 97.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.13% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.91% 95.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.56% 97.28%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.09% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.06% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.88% 96.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.86% 89.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.10% 98.75%

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.
There are no matching plants.

Cross-Links

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PubChem 163025608
LOTUS LTS0164214
wikiData Q105277831