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Zaragozic Acid D

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 943a67c4-c82b-4d08-b9bb-19280ee574e7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name (1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H46O14/c1-4-5-6-7-11-19-25(36)46-27-26(37)32(47-28(29(38)39)33(44,30(40)41)34(27,48-32)31(42)43)20-13-18-24(45-22(3)35)21(2)14-12-17-23-15-9-8-10-16-23/h8-10,12,15-17,21,24,26-28,37,44H,4-7,11,13-14,18-20H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/b17-12+/t21?,24?,26-,27-,28-,32+,33-,34+/m1/s1
InChI Key CGQGIYLITCUENM-FRHZWACMSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C34H46O14
Molecular Weight 678.70 g/mol
Exact Mass 678.28875614 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.31
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 19

Synonyms

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155179-14-9
N34668EC9D
(1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
L-glycero-D-altro-Pentadec-14-en-7-ulo-7,4-furanosonic acid, 2,7-anhydro-3,4-di-C-carboxy-8,9,10,12,13,14,15-heptadeoxy-12-methyl-15-phenyl-, 11-acetate 5-octanoate, (7S,11xi,12xi,14E)-
(1S,3S,4S,5R,6R,7R)-1-((E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl)-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo(3.2.1)octane-3,4,5-tricarboxylic acid
RefChem:195865
CHEMBL502872
UNII-N34668EC9D
orb1701460
BDBM50292414
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Zaragozic Acid D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7664 76.64%
Caco-2 - 0.8598 85.98%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7313 73.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8192 81.92%
OATP1B3 inhibitior - 0.3715 37.15%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8017 80.17%
P-glycoprotein inhibitior + 0.7377 73.77%
P-glycoprotein substrate + 0.6845 68.45%
CYP3A4 substrate + 0.6684 66.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8832 88.32%
CYP3A4 inhibition - 0.6103 61.03%
CYP2C9 inhibition - 0.7807 78.07%
CYP2C19 inhibition - 0.7247 72.47%
CYP2D6 inhibition - 0.9326 93.26%
CYP1A2 inhibition - 0.8289 82.89%
CYP2C8 inhibition + 0.7317 73.17%
CYP inhibitory promiscuity - 0.8853 88.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6221 62.21%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9188 91.88%
Skin irritation - 0.6113 61.13%
Skin corrosion - 0.9162 91.62%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4341 43.41%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8862 88.62%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6836 68.36%
Acute Oral Toxicity (c) I 0.3669 36.69%
Estrogen receptor binding + 0.8117 81.17%
Androgen receptor binding + 0.7372 73.72%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7138 71.38%
Aromatase binding + 0.6066 60.66%
PPAR gamma + 0.6458 64.58%
Honey bee toxicity - 0.7998 79.98%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9953 99.53%

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 98.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.69% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 96.48% 94.08%
CHEMBL221 P23219 Cyclooxygenase-1 96.15% 90.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 96.06% 94.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.95% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.44% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.92% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.10% 86.33%
CHEMBL230 P35354 Cyclooxygenase-2 91.98% 89.63%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.21% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.51% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.86% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.17% 97.29%
CHEMBL2996 Q05655 Protein kinase C delta 86.70% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.78% 99.23%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.98% 92.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.84% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.56% 95.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.92% 83.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.42% 91.71%
CHEMBL5028 O14672 ADAM10 82.24% 97.50%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.77% 92.12%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.12% 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 9917905
LOTUS LTS0144065
wikiData Q27284478