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[(1R,2S,3S,4R,7S,8R,9R,10R,11R,13S,14R,17R)-2,9-diacetyloxy-13-chloro-10-iodo-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-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 d4419cad-d0b6-400d-a4b2-f5ea4b4cfdb2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [(1R,2S,3S,4R,7S,8R,9R,10R,11R,13S,14R,17R)-2,9-diacetyloxy-13-chloro-10-iodo-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-7-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H32ClIO10/c1-10-16(27)20-26(11(2)23(32)37-20)22(36-14(5)31)19-24(6,21(35-13(4)30)17(28)18(10)38-26)15(34-12(3)29)7-8-25(19)9-33-25/h11,15-22H,1,7-9H2,2-6H3/t11-,15-,16-,17+,18+,19+,20-,21-,22-,24-,25-,26-/m0/s1
InChI Key PYAMRIBFBUHYBG-GYVJCAKNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H32ClIO10
Molecular Weight 666.90 g/mol
Exact Mass 666.07287 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.65
H-Bond Acceptor 10
H-Bond Donor 0
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,4R,7S,8R,9R,10R,11R,13S,14R,17R)-2,9-diacetyloxy-13-chloro-10-iodo-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-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 + 0.9793 97.93%
Caco-2 - 0.7418 74.18%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7180 71.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8338 83.38%
OATP1B3 inhibitior + 0.9084 90.84%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6103 61.03%
P-glycoprotein inhibitior + 0.7361 73.61%
P-glycoprotein substrate - 0.5471 54.71%
CYP3A4 substrate + 0.7158 71.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8611 86.11%
CYP3A4 inhibition - 0.8768 87.68%
CYP2C9 inhibition - 0.8007 80.07%
CYP2C19 inhibition - 0.7964 79.64%
CYP2D6 inhibition - 0.9078 90.78%
CYP1A2 inhibition - 0.6721 67.21%
CYP2C8 inhibition + 0.5315 53.15%
CYP inhibitory promiscuity - 0.8234 82.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9038 90.38%
Carcinogenicity (trinary) Non-required 0.5341 53.41%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.6626 66.26%
Skin corrosion - 0.8928 89.28%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4297 42.97%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.7892 78.92%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.9062 90.62%
Acute Oral Toxicity (c) III 0.5169 51.69%
Estrogen receptor binding + 0.8460 84.60%
Androgen receptor binding + 0.6989 69.89%
Thyroid receptor binding + 0.6411 64.11%
Glucocorticoid receptor binding + 0.7638 76.38%
Aromatase binding + 0.6974 69.74%
PPAR gamma + 0.7816 78.16%
Honey bee toxicity - 0.6382 63.82%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5750 57.50%
Fish aquatic toxicity + 0.9960 99.60%

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 93.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.49% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.80% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 89.42% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.72% 98.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.99% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.53% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.24% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.22% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.50% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.14% 93.03%
CHEMBL221 P23219 Cyclooxygenase-1 83.47% 90.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.38% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.36% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.58% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.42% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.37% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.20% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.12% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.71% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.47% 92.62%
CHEMBL5028 O14672 ADAM10 81.28% 97.50%

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 52916783
LOTUS LTS0020779
wikiData Q105216495