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Kigamicin B

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 05f921ce-5b34-4e50-9861-d8bb91a51d83
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name 2,6,9,30-tetrahydroxy-8-[5-(5-hydroxy-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) CC1C(CCC(O1)OC2CCC(OC2C)OC3CC(C4=C(C3O)OC5=C6C7=C(C8=C(C9=C(CC1(N(C9=O)CCO1)C)C=C8CC7OCO6)O)C(=C5C4=O)O)O)O
SMILES (Isomeric) CC1C(CCC(O1)OC2CCC(OC2C)OC3CC(C4=C(C3O)OC5=C6C7=C(C8=C(C9=C(CC1(N(C9=O)CCO1)C)C=C8CC7OCO6)O)C(=C5C4=O)O)O)O
InChI InChI=1S/C40H45NO15/c1-15-19(42)4-6-24(52-15)54-21-5-7-25(53-16(21)2)55-23-12-20(43)28-34(46)31-35(47)30-26-17(10-18-13-40(3)41(8-9-51-40)39(48)27(18)33(26)45)11-22-29(30)37(50-14-49-22)38(31)56-36(28)32(23)44/h10,15-16,19-25,32,42-45,47H,4-9,11-14H2,1-3H3
InChI Key ZDEHLGNKHHJJAC-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H45NO15
Molecular Weight 779.80 g/mol
Exact Mass 779.27891973 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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2,6,9,30-Tetrahydroxy-8-[5-(5-hydroxy-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 B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6992 69.92%
Caco-2 - 0.8621 86.21%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5771 57.71%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.8260 82.60%
OATP1B3 inhibitior + 0.9227 92.27%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9099 90.99%
BSEP inhibitior + 0.8707 87.07%
P-glycoprotein inhibitior + 0.7175 71.75%
P-glycoprotein substrate + 0.8061 80.61%
CYP3A4 substrate + 0.7305 73.05%
CYP2C9 substrate - 0.5871 58.71%
CYP2D6 substrate - 0.8585 85.85%
CYP3A4 inhibition + 0.6585 65.85%
CYP2C9 inhibition - 0.8673 86.73%
CYP2C19 inhibition - 0.7001 70.01%
CYP2D6 inhibition - 0.8506 85.06%
CYP1A2 inhibition - 0.9140 91.40%
CYP2C8 inhibition + 0.7356 73.56%
CYP inhibitory promiscuity - 0.7640 76.40%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5285 52.85%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.7955 79.55%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis - 0.5170 51.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6875 68.75%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5019 50.19%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.5762 57.62%
Acute Oral Toxicity (c) III 0.6221 62.21%
Estrogen receptor binding + 0.8628 86.28%
Androgen receptor binding + 0.7784 77.84%
Thyroid receptor binding - 0.5381 53.81%
Glucocorticoid receptor binding + 0.7268 72.68%
Aromatase binding + 0.6908 69.08%
PPAR gamma + 0.7254 72.54%
Honey bee toxicity - 0.6580 65.80%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9378 93.78%

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 99.58% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.91% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.14% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.74% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.25% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.03% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.47% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.51% 96.77%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.63% 93.04%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.16% 96.95%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.93% 94.42%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.38% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.72% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.55% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.50% 85.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.30% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.65% 96.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.63% 97.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.52% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.73% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.66% 97.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.79% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.40% 95.56%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.31% 80.33%
CHEMBL340 P08684 Cytochrome P450 3A4 81.24% 91.19%
CHEMBL4208 P20618 Proteasome component C5 80.90% 90.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.67% 95.64%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.00% 91.03%

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 10417783
LOTUS LTS0269642
wikiData Q75064881