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Kigamicin A

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 67051207-3898-4be3-87fd-a20a129cf557
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name 2,6,9,30-tetrahydroxy-8-(5-hydroxy-6-methyloxan-2-yl)oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione
SMILES (Canonical) CC1C(CCC(O1)OC2CC(C3=C(C2O)OC4=C5C6=C(C7=C(C8=C(CC9(N(C8=O)CCO9)C)C=C7CC6OCO5)O)C(=C4C3=O)O)O)O
SMILES (Isomeric) CC1C(CCC(O1)OC2CC(C3=C(C2O)OC4=C5C6=C(C7=C(C8=C(CC9(N(C8=O)CCO9)C)C=C7CC6OCO5)O)C(=C4C3=O)O)O)O
InChI InChI=1S/C34H35NO13/c1-12-15(36)3-4-19(46-12)47-18-9-16(37)22-28(40)25-29(41)24-20-13(7-14-10-34(2)35(5-6-45-34)33(42)21(14)27(20)39)8-17-23(24)31(44-11-43-17)32(25)48-30(22)26(18)38/h7,12,15-19,26,36-39,41H,3-6,8-11H2,1-2H3
InChI Key SERZVTAEVZZGKX-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C34H35NO13
Molecular Weight 665.60 g/mol
Exact Mass 665.21084017 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 2.32
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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2,6,9,30-Tetrahydroxy-8-(5-hydroxy-6-methyloxan-2-yl)oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione

2D Structure

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2D Structure of Kigamicin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7440 74.40%
Caco-2 - 0.8471 84.71%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5912 59.12%
OATP2B1 inhibitior - 0.7258 72.58%
OATP1B1 inhibitior + 0.8306 83.06%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9099 90.99%
BSEP inhibitior + 0.6724 67.24%
P-glycoprotein inhibitior + 0.6595 65.95%
P-glycoprotein substrate + 0.8038 80.38%
CYP3A4 substrate + 0.7267 72.67%
CYP2C9 substrate - 0.5871 58.71%
CYP2D6 substrate - 0.8585 85.85%
CYP3A4 inhibition + 0.6308 63.08%
CYP2C9 inhibition - 0.8712 87.12%
CYP2C19 inhibition - 0.6337 63.37%
CYP2D6 inhibition - 0.8370 83.70%
CYP1A2 inhibition - 0.8889 88.89%
CYP2C8 inhibition + 0.7052 70.52%
CYP inhibitory promiscuity - 0.7429 74.29%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5416 54.16%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9268 92.68%
Skin irritation - 0.7945 79.45%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis - 0.5170 51.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4535 45.35%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5019 50.19%
skin sensitisation - 0.8851 88.51%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6245 62.45%
Acute Oral Toxicity (c) III 0.6361 63.61%
Estrogen receptor binding + 0.8388 83.88%
Androgen receptor binding + 0.7699 76.99%
Thyroid receptor binding - 0.5458 54.58%
Glucocorticoid receptor binding + 0.7041 70.41%
Aromatase binding + 0.6666 66.66%
PPAR gamma + 0.6504 65.04%
Honey bee toxicity - 0.6620 66.20%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9403 94.03%

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 99.55% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.54% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.80% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.70% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.96% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.13% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.47% 97.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 88.17% 94.42%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.02% 92.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.74% 96.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.64% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.16% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.49% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.30% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.99% 85.11%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.63% 97.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.57% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.49% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.48% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.66% 97.14%
CHEMBL4208 P20618 Proteasome component C5 82.19% 90.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.90% 91.03%
CHEMBL340 P08684 Cytochrome P450 3A4 81.65% 91.19%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.31% 80.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.14% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.88% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.32% 96.21%

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 10327079
LOTUS LTS0071753
wikiData Q75053382