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Kirrothricin

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 0081bab3-ec24-4aed-aa9b-447b4ac0eb48
Taxonomy Organoheterocyclic compounds > Piperidines > Piperidinones > Piperidinediones
IUPAC Name (2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-N-[(2E,4E,6S,7S,8S,9S,10E,12E,14E,16E)-8,9,18-trihydroxy-6-methoxy-5,7,17-trimethyl-18-(1-methyl-2,4-dioxopiperidin-3-ylidene)octadeca-2,4,10,12,14,16-hexaenyl]butanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H64N2O10/c1-10-12-16-24-36-43(6,7)35(49)28-44(54,56-36)32(11-2)41(52)45-26-20-19-22-30(4)40(55-9)31(5)39(51)34(48)23-18-15-13-14-17-21-29(3)38(50)37-33(47)25-27-46(8)42(37)53/h10,12-24,31-32,34-36,39-40,48-51,54H,11,25-28H2,1-9H3,(H,45,52)/b12-10-,15-13+,17-14+,20-19+,23-18+,24-16+,29-21+,30-22+,38-37?/t31-,32+,34-,35-,36-,39-,40+,44-/m0/s1
InChI Key SUMCRDMQIVHXRY-SUHFUJLHSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C44H64N2O10
Molecular Weight 781.00 g/mol
Exact Mass 780.45609624 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 4.86
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Kirrothricin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5213 52.13%
Caco-2 - 0.8570 85.70%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4901 49.01%
OATP2B1 inhibitior + 0.5700 57.00%
OATP1B1 inhibitior + 0.8251 82.51%
OATP1B3 inhibitior + 0.9131 91.31%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9819 98.19%
P-glycoprotein inhibitior + 0.7593 75.93%
P-glycoprotein substrate + 0.8018 80.18%
CYP3A4 substrate + 0.7278 72.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8775 87.75%
CYP3A4 inhibition - 0.8495 84.95%
CYP2C9 inhibition - 0.8557 85.57%
CYP2C19 inhibition - 0.8905 89.05%
CYP2D6 inhibition - 0.9326 93.26%
CYP1A2 inhibition - 0.8679 86.79%
CYP2C8 inhibition + 0.6631 66.31%
CYP inhibitory promiscuity - 0.9909 99.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5244 52.44%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.7511 75.11%
Skin corrosion - 0.9139 91.39%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7994 79.94%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8590 85.90%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6710 67.10%
Acute Oral Toxicity (c) III 0.6762 67.62%
Estrogen receptor binding + 0.8235 82.35%
Androgen receptor binding + 0.6953 69.53%
Thyroid receptor binding + 0.6274 62.74%
Glucocorticoid receptor binding + 0.7373 73.73%
Aromatase binding + 0.5378 53.78%
PPAR gamma + 0.7650 76.50%
Honey bee toxicity - 0.6619 66.19%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7684 76.84%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.43% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.07% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.06% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.03% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.71% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.28% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.03% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.83% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.30% 97.14%
CHEMBL321 P14780 Matrix metalloproteinase 9 84.71% 92.12%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.53% 96.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.13% 86.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.08% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.84% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.42% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.30% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.14% 92.62%
CHEMBL4208 P20618 Proteasome component C5 83.06% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.98% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 82.68% 94.75%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.59% 80.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.28% 97.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.89% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.45% 96.90%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.39% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.34% 100.00%
CHEMBL5028 O14672 ADAM10 80.13% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.03% 95.56%

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 139589077
LOTUS LTS0022517
wikiData Q105261101