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Kerriamycin 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 c34a0615-8f38-4102-a0fa-7fa9570704c9
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (3R,4aR,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H46O15/c1-15-22(51-27-11-21(38)30(40)16(2)50-27)7-8-26(49-15)52-24-12-23(48-17(3)31(24)41)18-5-6-19-28(32(18)42)33(43)20-9-10-36(46)14-35(4,45)13-25(39)37(36,47)29(20)34(19)44/h5-6,9-10,15-17,21-24,26-27,30-31,38,40-42,45-47H,7-8,11-14H2,1-4H3/t15-,16+,17+,21+,22-,23+,24+,26-,27-,30+,31+,35-,36-,37-/m0/s1
InChI Key YBDWXIVNZNQORW-XIWRCPAJSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C37H46O15
Molecular Weight 730.80 g/mol
Exact Mass 730.28367076 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP -0.40
Atomic LogP (AlogP) 0.58
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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NSC808867
NSC-808867
(3R,4aR,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

2D Structure

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2D Structure of Kerriamycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9350 93.50%
Caco-2 - 0.8716 87.16%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7075 70.75%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8450 84.50%
OATP1B3 inhibitior - 0.2220 22.20%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9522 95.22%
P-glycoprotein inhibitior + 0.7001 70.01%
P-glycoprotein substrate + 0.7389 73.89%
CYP3A4 substrate + 0.7338 73.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.8718 87.18%
CYP2C9 inhibition - 0.8399 83.99%
CYP2C19 inhibition - 0.8724 87.24%
CYP2D6 inhibition - 0.9201 92.01%
CYP1A2 inhibition - 0.8065 80.65%
CYP2C8 inhibition + 0.6096 60.96%
CYP inhibitory promiscuity - 0.9261 92.61%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5736 57.36%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9162 91.62%
Skin irritation - 0.6346 63.46%
Skin corrosion - 0.9189 91.89%
Ames mutagenesis + 0.5646 56.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4744 47.44%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5425 54.25%
skin sensitisation - 0.8448 84.48%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6526 65.26%
Acute Oral Toxicity (c) II 0.4138 41.38%
Estrogen receptor binding + 0.8336 83.36%
Androgen receptor binding + 0.7286 72.86%
Thyroid receptor binding + 0.5167 51.67%
Glucocorticoid receptor binding + 0.7679 76.79%
Aromatase binding + 0.7451 74.51%
PPAR gamma + 0.7604 76.04%
Honey bee toxicity - 0.7604 76.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9905 99.05%

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 99.12% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.79% 95.93%
CHEMBL1951 P21397 Monoamine oxidase A 96.62% 91.49%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.68% 96.38%
CHEMBL2581 P07339 Cathepsin D 95.35% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.33% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.84% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 93.46% 97.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.92% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.91% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.72% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.30% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.66% 95.56%
CHEMBL301 P24941 Cyclin-dependent kinase 2 88.25% 91.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.11% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.72% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.58% 96.09%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.54% 96.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.49% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.83% 94.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.68% 93.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.86% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.54% 96.21%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.49% 82.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.72% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.93% 85.11%
CHEMBL2996 Q05655 Protein kinase C delta 81.82% 97.79%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.78% 96.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.63% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.33% 97.14%
CHEMBL4208 P20618 Proteasome component C5 81.28% 90.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.66% 95.69%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.53% 91.24%

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 126951
LOTUS LTS0265591
wikiData Q75064740