PlantaeDB Logo
Login Sign-up

Chattamycin 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

Top
Internal ID b21875e2-d07c-4206-afcc-551c95989eb7
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides
IUPAC Name [4a,6,8,12b-tetrahydroxy-9-[5-hydroxy-4-[4-hydroxy-5-[5-hydroxy-4-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-1-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-methyl-7,12-dioxo-1,4,5,6,6a,12a-hexahydrobenzo[a]anthracen-5-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H76O24/c1-19-12-34(76-37-16-31(67-9)43(57)22(4)70-37)53(65)41-40(49(63)51(73-25(7)54)52(53,64)18-19)48(62)39-27(47(41)61)11-10-26(46(39)60)29-14-32(44(58)20(2)68-29)74-35-13-28(55)50(24(6)72-35)77-38-17-33(45(59)23(5)71-38)75-36-15-30(66-8)42(56)21(3)69-36/h10-12,20-24,28-38,40-45,49-51,55-60,63-65H,13-18H2,1-9H3
InChI Key BQHZAPZKMMCCIK-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C53H76O24
Molecular Weight 1097.20 g/mol
Exact Mass 1096.47265329 g/mol
Topological Polar Surface Area (TPSA) 344.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -0.11
H-Bond Acceptor 24
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

Top
((1R,4aS,5S,6R,12bS)-4a,6,8,12b-tetrahydroxy-9-(5-hydroxy-4-(4-hydroxy-5-(5-hydroxy-4-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)-1-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo(a)anthracen-5-yl) acetate
Chattamycin B

2D Structure

Top
2D Structure of Chattamycin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9380 93.80%
Caco-2 - 0.8663 86.63%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4591 45.91%
OATP2B1 inhibitior - 0.8676 86.76%
OATP1B1 inhibitior + 0.8191 81.91%
OATP1B3 inhibitior + 0.8809 88.09%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9651 96.51%
P-glycoprotein inhibitior + 0.7449 74.49%
P-glycoprotein substrate + 0.8199 81.99%
CYP3A4 substrate + 0.7481 74.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8858 88.58%
CYP3A4 inhibition - 0.8542 85.42%
CYP2C9 inhibition - 0.8526 85.26%
CYP2C19 inhibition - 0.8456 84.56%
CYP2D6 inhibition - 0.9106 91.06%
CYP1A2 inhibition - 0.8257 82.57%
CYP2C8 inhibition + 0.6495 64.95%
CYP inhibitory promiscuity - 0.9222 92.22%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5754 57.54%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8998 89.98%
Skin irritation - 0.7009 70.09%
Skin corrosion - 0.9298 92.98%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7960 79.60%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8374 83.74%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.7058 70.58%
Acute Oral Toxicity (c) I 0.4165 41.65%
Estrogen receptor binding + 0.8251 82.51%
Androgen receptor binding + 0.7466 74.66%
Thyroid receptor binding + 0.6620 66.20%
Glucocorticoid receptor binding + 0.8418 84.18%
Aromatase binding + 0.6378 63.78%
PPAR gamma + 0.8533 85.33%
Honey bee toxicity - 0.6645 66.45%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9863 98.63%

Targets

Top

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 98.53% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.24% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.23% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.99% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.62% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.87% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.31% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.27% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.24% 97.09%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.78% 95.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.51% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.82% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.28% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.92% 83.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.67% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 83.61% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.97% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.23% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.92% 97.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.86% 97.21%
CHEMBL1951 P21397 Monoamine oxidase A 81.80% 91.49%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.26% 90.93%
CHEMBL4208 P20618 Proteasome component C5 80.71% 90.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.53% 97.33%
CHEMBL5028 O14672 ADAM10 80.04% 97.50%

Plants that contains it

Top
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

Top
PubChem 139586823
LOTUS LTS0149286
wikiData Q77515332