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Kigamicin C

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 a1639b6f-36e9-4a52-bdf7-4ae618a5a576
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides
IUPAC Name 2,6,9,30-tetrahydroxy-8-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-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)
SMILES (Isomeric)
InChI InChI=1S/C41H47NO16/c1-15-20(56-25-12-22(50-4)32(44)16(2)55-25)5-6-24(54-15)57-23-11-19(43)28-35(47)31-36(48)30-26-17(9-18-13-41(3)42(7-8-53-41)40(49)27(18)34(26)46)10-21-29(30)38(52-14-51-21)39(31)58-37(28)33(23)45/h9,15-16,19-25,32-33,43-46,48H,5-8,10-14H2,1-4H3
InChI Key JXSADZFORZMJRI-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C41H47NO16
Molecular Weight 809.80 g/mol
Exact Mass 809.28948441 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.86
H-Bond Acceptor 16
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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680571-51-1
CID 11764292
2,6,9,30-Tetrahydroxy-8-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-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 C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6355 63.55%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5374 53.74%
OATP2B1 inhibitior - 0.8620 86.20%
OATP1B1 inhibitior + 0.8278 82.78%
OATP1B3 inhibitior + 0.9254 92.54%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9099 90.99%
BSEP inhibitior + 0.7977 79.77%
P-glycoprotein inhibitior + 0.7256 72.56%
P-glycoprotein substrate + 0.8187 81.87%
CYP3A4 substrate + 0.7364 73.64%
CYP2C9 substrate - 0.6084 60.84%
CYP2D6 substrate - 0.8598 85.98%
CYP3A4 inhibition + 0.6654 66.54%
CYP2C9 inhibition - 0.8310 83.10%
CYP2C19 inhibition - 0.7288 72.88%
CYP2D6 inhibition - 0.8470 84.70%
CYP1A2 inhibition - 0.9243 92.43%
CYP2C8 inhibition + 0.7482 74.82%
CYP inhibitory promiscuity - 0.8351 83.51%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5314 53.14%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9099 90.99%
Skin irritation - 0.7934 79.34%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis - 0.5270 52.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6773 67.73%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5216 52.16%
skin sensitisation - 0.8888 88.88%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6715 67.15%
Acute Oral Toxicity (c) III 0.5964 59.64%
Estrogen receptor binding + 0.8589 85.89%
Androgen receptor binding + 0.7724 77.24%
Thyroid receptor binding - 0.5297 52.97%
Glucocorticoid receptor binding + 0.7395 73.95%
Aromatase binding + 0.7129 71.29%
PPAR gamma + 0.7521 75.21%
Honey bee toxicity - 0.6338 63.38%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.8895 88.95%

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 99.61% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.85% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.30% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.07% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.44% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.20% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.97% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.10% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.75% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.63% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.09% 96.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.38% 91.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.58% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.26% 100.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.66% 94.42%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.38% 85.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.37% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.29% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.70% 97.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.59% 93.40%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.75% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.62% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.95% 92.62%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 82.39% 95.53%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.47% 96.39%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.12% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.83% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.68% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.57% 96.21%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.01% 85.00%

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 10440406
LOTUS LTS0089568
wikiData Q77423668