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Grincamycin E

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 6ee14ddb-d7e1-4769-8e60-632981b283ec
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (3R)-5,10-dihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydrotetracene-1,6,11-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H60O17/c1-21-31(50)9-13-38(59-21)63-35-11-15-40(61-23(35)3)65-48-25(5)58-37(18-33(48)52)26-7-8-27-42(44(26)54)46(56)29-17-28-30(47(57)43(29)45(27)55)19-49(6,20-34(28)53)66-41-16-12-36(24(4)62-41)64-39-14-10-32(51)22(2)60-39/h7-8,17,21-25,33,35-41,48,52,54,57H,9-16,18-20H2,1-6H3/t21-,22-,23-,24-,25+,33+,35-,36-,37+,38-,39-,40-,41-,48+,49+/m0/s1
InChI Key PODCUTRKQPEUAQ-YVFZMJNESA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C49H60O17
Molecular Weight 921.00 g/mol
Exact Mass 920.38305044 g/mol
Topological Polar Surface Area (TPSA) 229.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.38
H-Bond Acceptor 17
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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(3R)-5,10-dihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydrotetracene-1,6,11-trione
(3R)-5,10-dihydroxy-9-((2R,4R,5S,6R)-4-hydroxy-6-methyl-5-((2S,5S,6S)-6-methyl-5-((2R,6S)-6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl)oxyoxan-2-yl)-3-methyl-3-((2S,5S,6S)-6-methyl-5-((2R,6S)-6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl)oxy-2,4-dihydrotetracene-1,6,11-trione
RefChem:144435
CHEMBL2011813
CHEBI:199527

2D Structure

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2D Structure of Grincamycin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9326 93.26%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7767 77.67%
OATP2B1 inhibitior - 0.7243 72.43%
OATP1B1 inhibitior + 0.8403 84.03%
OATP1B3 inhibitior - 0.2839 28.39%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7608 76.08%
BSEP inhibitior + 0.9568 95.68%
P-glycoprotein inhibitior + 0.7554 75.54%
P-glycoprotein substrate + 0.7283 72.83%
CYP3A4 substrate + 0.7300 73.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8482 84.82%
CYP3A4 inhibition - 0.9057 90.57%
CYP2C9 inhibition - 0.9271 92.71%
CYP2C19 inhibition - 0.9381 93.81%
CYP2D6 inhibition - 0.9646 96.46%
CYP1A2 inhibition - 0.5784 57.84%
CYP2C8 inhibition + 0.6223 62.23%
CYP inhibitory promiscuity - 0.9693 96.93%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5951 59.51%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9044 90.44%
Skin irritation - 0.7250 72.50%
Skin corrosion - 0.9237 92.37%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7541 75.41%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.9210 92.10%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7587 75.87%
Acute Oral Toxicity (c) I 0.4051 40.51%
Estrogen receptor binding + 0.8671 86.71%
Androgen receptor binding + 0.7243 72.43%
Thyroid receptor binding - 0.5121 51.21%
Glucocorticoid receptor binding + 0.7849 78.49%
Aromatase binding + 0.7546 75.46%
PPAR gamma + 0.7973 79.73%
Honey bee toxicity - 0.7158 71.58%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9851 98.51%

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 99.80% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.43% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.71% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 96.93% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.89% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.08% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.94% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.37% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.28% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.89% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.16% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.00% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 91.75% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.21% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.17% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.09% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.82% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.66% 95.89%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.42% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.98% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.77% 85.11%
CHEMBL2056 P21728 Dopamine D1 receptor 85.52% 91.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.36% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.57% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.03% 97.25%
CHEMBL259 P32245 Melanocortin receptor 4 82.08% 95.38%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.89% 83.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 81.35% 82.67%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.50% 96.67%

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 57332779
LOTUS LTS0248160
wikiData Q75066890