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[2-[[(1S,2S,3S,4R,7R,8S,10E,12S,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] (2S)-2-methylbutanoate

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 f5eb8b28-3bb7-44fe-8712-ca937210eee1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [2-[[(1S,2S,3S,4R,7R,8S,10E,12S,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] (2S)-2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H41ClO11/c1-9-15(2)28(36)39-14-23(35)42-22-13-11-17(4)25(32)27-31(38,18(5)29(37)43-27)26(41-20(7)34)24-16(3)10-12-21(30(22,24)8)40-19(6)33/h11,13,15,18,21-22,24-27,38H,3-4,9-10,12,14H2,1-2,5-8H3/b13-11+/t15-,18-,21-,22-,24+,25-,26-,27-,30?,31-/m0/s1
InChI Key KRSRSVXCOOXXNY-UKFBZHAASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H41ClO11
Molecular Weight 625.10 g/mol
Exact Mass 624.2337398 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.35
H-Bond Acceptor 11
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 [2-[[(1S,2S,3S,4R,7R,8S,10E,12S,14S)-2,14-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-12-yl]oxy]-2-oxoethyl] (2S)-2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9932 99.32%
Caco-2 - 0.8159 81.59%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6426 64.26%
OATP2B1 inhibitior - 0.7183 71.83%
OATP1B1 inhibitior + 0.7900 79.00%
OATP1B3 inhibitior - 0.2944 29.44%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9736 97.36%
P-glycoprotein inhibitior + 0.8197 81.97%
P-glycoprotein substrate + 0.5757 57.57%
CYP3A4 substrate + 0.7067 70.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8935 89.35%
CYP3A4 inhibition - 0.7082 70.82%
CYP2C9 inhibition - 0.7378 73.78%
CYP2C19 inhibition - 0.7837 78.37%
CYP2D6 inhibition - 0.8822 88.22%
CYP1A2 inhibition - 0.6830 68.30%
CYP2C8 inhibition + 0.6501 65.01%
CYP inhibitory promiscuity - 0.8559 85.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8682 86.82%
Carcinogenicity (trinary) Non-required 0.4977 49.77%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9171 91.71%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.8870 88.70%
Ames mutagenesis - 0.6837 68.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6597 65.97%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5428 54.28%
skin sensitisation - 0.8343 83.43%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.6619 66.19%
Acute Oral Toxicity (c) III 0.5901 59.01%
Estrogen receptor binding + 0.7525 75.25%
Androgen receptor binding + 0.7257 72.57%
Thyroid receptor binding + 0.5404 54.04%
Glucocorticoid receptor binding + 0.8377 83.77%
Aromatase binding + 0.6984 69.84%
PPAR gamma + 0.7261 72.61%
Honey bee toxicity - 0.6088 60.88%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9956 99.56%

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 97.90% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.83% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.59% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.94% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.41% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.62% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.94% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.42% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.05% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.02% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.69% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 83.12% 98.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.00% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.79% 96.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.39% 94.33%
CHEMBL2996 Q05655 Protein kinase C delta 81.29% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.73% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 80.49% 92.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.33% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.15% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.15% 100.00%

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 163186726
LOTUS LTS0158167
wikiData Q105145202