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(2,7,9-Triacetyloxy-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]-5-yl) 3-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 dd779b0c-6734-42fe-a3fe-961b879577c8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name (2,7,9-triacetyloxy-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]-5-yl) 3-methylbutanoate
SMILES (Canonical) CC1C(=O)OC2C13C(C4C(C(CC(C45CO5)OC(=O)CC(C)C)OC(=O)C)(C(C(C(O3)C(=C)C2Cl)I)OC(=O)C)C)OC(=O)C
SMILES (Isomeric) CC1C(=O)OC2C13C(C4C(C(CC(C45CO5)OC(=O)CC(C)C)OC(=O)C)(C(C(C(O3)C(=C)C2Cl)I)OC(=O)C)C)OC(=O)C
InChI InChI=1S/C31H40ClIO12/c1-12(2)9-20(37)43-19-10-18(40-15(5)34)29(8)24(30(19)11-39-30)27(42-17(7)36)31-14(4)28(38)44-25(31)21(32)13(3)23(45-31)22(33)26(29)41-16(6)35/h12,14,18-19,21-27H,3,9-11H2,1-2,4-8H3
InChI Key NFWFJGZYFZIQOR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H40ClIO12
Molecular Weight 767.00 g/mol
Exact Mass 766.12530 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.21
H-Bond Acceptor 12
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2,7,9-Triacetyloxy-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]-5-yl) 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9834 98.34%
Caco-2 - 0.8121 81.21%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7117 71.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8187 81.87%
OATP1B3 inhibitior + 0.8753 87.53%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9097 90.97%
P-glycoprotein inhibitior + 0.7833 78.33%
P-glycoprotein substrate + 0.6533 65.33%
CYP3A4 substrate + 0.7226 72.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8611 86.11%
CYP3A4 inhibition - 0.7005 70.05%
CYP2C9 inhibition - 0.7840 78.40%
CYP2C19 inhibition - 0.7064 70.64%
CYP2D6 inhibition - 0.9156 91.56%
CYP1A2 inhibition - 0.7328 73.28%
CYP2C8 inhibition + 0.5782 57.82%
CYP inhibitory promiscuity - 0.6934 69.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8538 85.38%
Carcinogenicity (trinary) Non-required 0.5271 52.71%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.6783 67.83%
Skin corrosion - 0.9047 90.47%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4197 41.97%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.7511 75.11%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.7219 72.19%
Acute Oral Toxicity (c) III 0.4096 40.96%
Estrogen receptor binding + 0.7601 76.01%
Androgen receptor binding + 0.7056 70.56%
Thyroid receptor binding + 0.5617 56.17%
Glucocorticoid receptor binding + 0.7438 74.38%
Aromatase binding + 0.6999 69.99%
PPAR gamma + 0.7446 74.46%
Honey bee toxicity - 0.6063 60.63%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.53% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.04% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.36% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 90.93% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.84% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 89.33% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.18% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.92% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.91% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.49% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.87% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.79% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.69% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.51% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 86.25% 89.63%
CHEMBL3401 O75469 Pregnane X receptor 85.89% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.27% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.16% 89.50%
CHEMBL299 P17252 Protein kinase C alpha 83.49% 98.03%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.24% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.02% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.60% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.38% 99.23%

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 75953110
LOTUS LTS0051329
wikiData Q105178714