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Xylactam 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 de0e9c4f-ad06-4496-b8b7-5d71d4adc2fa
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
IUPAC Name 5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-[(4E,6E)-3-oxotetradeca-4,6-dienyl]-1H-isoindole-4-carboxylic acid
SMILES (Canonical) CCCCCCCC=CC=CC(=O)CCC1=C(C2=C(C(=C1O)C(=O)O)C(=O)N(C2)CCC(C)C)O
SMILES (Isomeric) CCCCCCC/C=C/C=C/C(=O)CCC1=C(C2=C(C(=C1O)C(=O)O)C(=O)N(C2)CCC(C)C)O
InChI InChI=1S/C28H39NO6/c1-4-5-6-7-8-9-10-11-12-13-20(30)14-15-21-25(31)22-18-29(17-16-19(2)3)27(33)23(22)24(26(21)32)28(34)35/h10-13,19,31-32H,4-9,14-18H2,1-3H3,(H,34,35)/b11-10+,13-12+
InChI Key MTRQOGAXJIIUAW-AQASXUMVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H39NO6
Molecular Weight 485.60 g/mol
Exact Mass 485.27773796 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.77
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 15

Synonyms

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5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-[(4E,6E)-3-oxotetradeca-4,6-dienyl]-1H-isoindole-4-carboxylic acid
5,7-Dihydroxy-2-(3-methylbutyl)-3-oxo-6-((4E,6E)-3-oxotetradeca-4,6-dien-1-yl)-2,3-dihydro-1H-isoindole-4-carboxylate
5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-((4E,6E)-3-oxotetradeca-4,6-dienyl)-1H-isoindole-4-carboxylic acid
5,7-Dihydroxy-2-(3-methylbutyl)-3-oxo-6-[(4E,6E)-3-oxotetradeca-4,6-dien-1-yl]-2,3-dihydro-1H-isoindole-4-carboxylate
RefChem:195398
CHEBI:220925

2D Structure

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2D Structure of Xylactam D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9469 94.69%
Caco-2 - 0.7235 72.35%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7005 70.05%
OATP2B1 inhibitior - 0.7157 71.57%
OATP1B1 inhibitior + 0.8161 81.61%
OATP1B3 inhibitior + 0.9066 90.66%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7811 78.11%
P-glycoprotein inhibitior + 0.6234 62.34%
P-glycoprotein substrate + 0.5433 54.33%
CYP3A4 substrate + 0.6418 64.18%
CYP2C9 substrate + 0.6076 60.76%
CYP2D6 substrate - 0.8907 89.07%
CYP3A4 inhibition - 0.7787 77.87%
CYP2C9 inhibition - 0.9207 92.07%
CYP2C19 inhibition - 0.8173 81.73%
CYP2D6 inhibition - 0.9251 92.51%
CYP1A2 inhibition - 0.7918 79.18%
CYP2C8 inhibition - 0.5667 56.67%
CYP inhibitory promiscuity - 0.8181 81.81%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5830 58.30%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.8700 87.00%
Skin irritation - 0.7997 79.97%
Skin corrosion - 0.9330 93.30%
Ames mutagenesis - 0.7554 75.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6816 68.16%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5448 54.48%
skin sensitisation - 0.8755 87.55%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7517 75.17%
Acute Oral Toxicity (c) III 0.6874 68.74%
Estrogen receptor binding + 0.6484 64.84%
Androgen receptor binding + 0.6450 64.50%
Thyroid receptor binding - 0.6332 63.32%
Glucocorticoid receptor binding + 0.6817 68.17%
Aromatase binding - 0.5738 57.38%
PPAR gamma + 0.6329 63.29%
Honey bee toxicity - 0.9262 92.62%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.9837 98.37%

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
CHEMBL2581 P07339 Cathepsin D 98.93% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.75% 95.17%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 96.19% 95.34%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.94% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.06% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.75% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.09% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.44% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.34% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.96% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.89% 96.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.59% 95.71%
CHEMBL1914 P06276 Butyrylcholinesterase 91.34% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.91% 93.56%
CHEMBL1781 P11387 DNA topoisomerase I 89.90% 97.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.47% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.92% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.38% 99.23%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.28% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.10% 92.86%
CHEMBL1907 P15144 Aminopeptidase N 87.24% 93.31%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.89% 91.81%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.38% 97.29%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.22% 92.12%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.15% 93.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.14% 97.21%
CHEMBL221 P23219 Cyclooxygenase-1 80.11% 90.17%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.04% 82.38%

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 139591712
LOTUS LTS0210782
wikiData Q105171842