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[(1S,2R,3R,4S,7R,8S,9R,11R,13R,14S,17S)-2,7-diacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-9-yl] propanoate

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 0754b2e8-ecf5-41e3-b2e4-e2e71be2a7be
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [(1S,2R,3R,4S,7R,8S,9R,11R,13R,14S,17S)-2,7-diacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-9-yl] propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H35ClO11/c1-7-18(31)37-17-10-26(33)12(2)19(28)21-27(39-26,13(3)23(32)38-21)22(36-15(5)30)20-24(17,6)16(35-14(4)29)8-9-25(20)11-34-25/h13,16-17,19-22,33H,2,7-11H2,1,3-6H3/t13-,16-,17-,19-,20+,21-,22-,24+,25-,26-,27-/m1/s1
InChI Key NNVBXBWHZOQNNB-DWZWVPLWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H35ClO11
Molecular Weight 571.00 g/mol
Exact Mass 570.1867896 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.94
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3R,4S,7R,8S,9R,11R,13R,14S,17S)-2,7-diacetyloxy-13-chloro-11-hydroxy-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-9-yl] propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9878 98.78%
Caco-2 - 0.7641 76.41%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6794 67.94%
OATP2B1 inhibitior - 0.8620 86.20%
OATP1B1 inhibitior + 0.8257 82.57%
OATP1B3 inhibitior + 0.8650 86.50%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7551 75.51%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.5857 58.57%
CYP3A4 substrate + 0.7220 72.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8695 86.95%
CYP3A4 inhibition - 0.7224 72.24%
CYP2C9 inhibition - 0.7820 78.20%
CYP2C19 inhibition - 0.8107 81.07%
CYP2D6 inhibition - 0.8820 88.20%
CYP1A2 inhibition - 0.8094 80.94%
CYP2C8 inhibition + 0.6410 64.10%
CYP inhibitory promiscuity - 0.8748 87.48%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9038 90.38%
Carcinogenicity (trinary) Non-required 0.4911 49.11%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9016 90.16%
Skin irritation - 0.5433 54.33%
Skin corrosion - 0.9096 90.96%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4382 43.82%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.6644 66.44%
skin sensitisation - 0.8304 83.04%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.7424 74.24%
Acute Oral Toxicity (c) III 0.5694 56.94%
Estrogen receptor binding + 0.8226 82.26%
Androgen receptor binding + 0.6822 68.22%
Thyroid receptor binding + 0.5666 56.66%
Glucocorticoid receptor binding + 0.7399 73.99%
Aromatase binding + 0.7151 71.51%
PPAR gamma + 0.7476 74.76%
Honey bee toxicity - 0.7131 71.31%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5750 57.50%
Fish aquatic toxicity + 0.9934 99.34%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.73% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.39% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.97% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.15% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.65% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.21% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.55% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.88% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.69% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.28% 99.23%
CHEMBL1871 P10275 Androgen Receptor 85.99% 96.43%
CHEMBL5255 O00206 Toll-like receptor 4 84.88% 92.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.44% 97.28%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.24% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.02% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.78% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.45% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.20% 92.94%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.86% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.23% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.21% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.31% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 80.90% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.18% 96.90%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.04% 95.50%

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 162976529
LOTUS LTS0246399
wikiData Q105182332