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(2,12-Diacetyloxy-8-chloro-3,10-dihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-14-yl) 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 2512eb1c-c509-4b37-adde-9633fe83443e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (2,12-diacetyloxy-8-chloro-3,10-dihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-14-yl) acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H35ClO11/c1-11-16(31)9-18(36-14(4)29)24(6)17(35-13(3)28)7-8-25(10-34-25)20(24)22(37-15(5)30)26(33)12(2)23(32)38-21(26)19(11)27/h12,16-22,31,33H,1,7-10H2,2-6H3
InChI Key SELXBNJIEIRRMW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H35ClO11
Molecular Weight 559.00 g/mol
Exact Mass 558.1867896 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.19
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2,12-Diacetyloxy-8-chloro-3,10-dihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-14-yl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9840 98.40%
Caco-2 - 0.7509 75.09%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7420 74.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8520 85.20%
OATP1B3 inhibitior + 0.9069 90.69%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.4646 46.46%
P-glycoprotein inhibitior + 0.6650 66.50%
P-glycoprotein substrate - 0.5102 51.02%
CYP3A4 substrate + 0.7080 70.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.8652 86.52%
CYP2C9 inhibition - 0.8074 80.74%
CYP2C19 inhibition - 0.8591 85.91%
CYP2D6 inhibition - 0.9063 90.63%
CYP1A2 inhibition - 0.7475 74.75%
CYP2C8 inhibition + 0.4906 49.06%
CYP inhibitory promiscuity - 0.9435 94.35%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8782 87.82%
Carcinogenicity (trinary) Danger 0.4656 46.56%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.5888 58.88%
Skin corrosion - 0.9006 90.06%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4624 46.24%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5428 54.28%
skin sensitisation - 0.8156 81.56%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.8467 84.67%
Acute Oral Toxicity (c) III 0.5602 56.02%
Estrogen receptor binding + 0.8188 81.88%
Androgen receptor binding + 0.6521 65.21%
Thyroid receptor binding + 0.5483 54.83%
Glucocorticoid receptor binding + 0.7456 74.56%
Aromatase binding + 0.6656 66.56%
PPAR gamma + 0.7383 73.83%
Honey bee toxicity - 0.6054 60.54%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9904 99.04%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.85% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.03% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.85% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 91.45% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 89.73% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.73% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.57% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.26% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.11% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.80% 97.09%
CHEMBL2581 P07339 Cathepsin D 86.62% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.71% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.44% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.42% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.33% 98.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.26% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.62% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.11% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.27% 97.28%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.17% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.69% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.48% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.14% 94.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.89% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.32% 95.56%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.20% 97.47%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.08% 94.00%

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 163032986
LOTUS LTS0263687
wikiData Q105251272