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[(1R,2S,3S,7S,8S,9R,10S,11R,13S,14R,17R)-2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-7-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 69ab2ebf-025c-4e16-b663-b5f5037ef973
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [(1R,2S,3S,7S,8S,9R,10S,11R,13S,14R,17R)-2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-7-yl] acetate
SMILES (Canonical) CC1C(=O)OC2C13C(C4C(=C)CCC(C4(C(C(C(O3)C(=C)C2Cl)OC(=O)C)O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) C[C@H]1C(=O)O[C@@H]2[C@]13[C@H]([C@H]4C(=C)CC[C@@H]([C@@]4([C@H]([C@@H]([C@H](O3)C(=C)[C@@H]2Cl)OC(=O)C)O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C26H33ClO10/c1-10-8-9-16(33-13(4)28)25(7)17(10)22(35-15(6)30)26-12(3)24(32)36-23(26)18(27)11(2)19(37-26)20(21(25)31)34-14(5)29/h12,16-23,31H,1-2,8-9H2,3-7H3/t12-,16-,17+,18-,19+,20+,21-,22-,23-,25-,26+/m0/s1
InChI Key OWYPKHLRZDKRJW-BGRZLUNGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H33ClO10
Molecular Weight 541.00 g/mol
Exact Mass 540.1762249 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.99
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,3S,7S,8S,9R,10S,11R,13S,14R,17R)-2,10-diacetyloxy-13-chloro-9-hydroxy-8,17-dimethyl-4,12-dimethylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-7-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 + 0.9718 97.18%
Caco-2 - 0.7695 76.95%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6756 67.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8401 84.01%
OATP1B3 inhibitior - 0.2410 24.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.4852 48.52%
P-glycoprotein inhibitior + 0.6713 67.13%
P-glycoprotein substrate - 0.6507 65.07%
CYP3A4 substrate + 0.7096 70.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8592 85.92%
CYP3A4 inhibition - 0.8250 82.50%
CYP2C9 inhibition - 0.8433 84.33%
CYP2C19 inhibition - 0.8179 81.79%
CYP2D6 inhibition - 0.8976 89.76%
CYP1A2 inhibition - 0.7181 71.81%
CYP2C8 inhibition + 0.4522 45.22%
CYP inhibitory promiscuity - 0.8156 81.56%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8757 87.57%
Carcinogenicity (trinary) Danger 0.5797 57.97%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9063 90.63%
Skin irritation - 0.5676 56.76%
Skin corrosion - 0.8055 80.55%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6370 63.70%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.6178 61.78%
skin sensitisation - 0.7916 79.16%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.7831 78.31%
Acute Oral Toxicity (c) III 0.5421 54.21%
Estrogen receptor binding + 0.7715 77.15%
Androgen receptor binding + 0.6825 68.25%
Thyroid receptor binding + 0.5742 57.42%
Glucocorticoid receptor binding + 0.7169 71.69%
Aromatase binding + 0.6359 63.59%
PPAR gamma + 0.7062 70.62%
Honey bee toxicity - 0.6542 65.42%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9780 97.80%

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 95.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.19% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 90.45% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.61% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.39% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.20% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.97% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.38% 97.14%
CHEMBL299 P17252 Protein kinase C alpha 84.77% 98.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.83% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 83.09% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.74% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.44% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.33% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.67% 99.23%
CHEMBL2581 P07339 Cathepsin D 80.91% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.06% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.02% 97.09%

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 21778610
LOTUS LTS0052159
wikiData Q105202399