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Grincamycin 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 4b618076-a77e-416f-8796-87f28c1c3c3d
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name (3R)-4-[1,5-dihydroxy-6-[(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]-9,10-dioxoanthracen-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H62O18/c1-22-31(50)11-15-38(60-22)64-34-13-17-40(62-24(34)3)66-48-26(5)59-36(19-33(48)52)28-9-10-30-43(45(28)56)47(58)29-8-7-27(44(55)42(29)46(30)57)20-49(6,21-37(53)54)67-41-18-14-35(25(4)63-41)65-39-16-12-32(51)23(2)61-39/h7-10,22-26,33-36,38-41,48,52,55-56H,11-21H2,1-6H3,(H,53,54)/t22-,23-,24-,25-,26+,33+,34-,35-,36+,38-,39-,40-,41-,48+,49+/m0/s1
InChI Key FMPNXDMJKBQLJR-SVDKGFTASA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C49H62O18
Molecular Weight 939.00 g/mol
Exact Mass 938.39361512 g/mol
Topological Polar Surface Area (TPSA) 249.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.27
H-Bond Acceptor 17
H-Bond Donor 4
Rotatable Bonds 13

Synonyms

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(3R)-4-[1,5-dihydroxy-6-[(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]-9,10-dioxoanthracen-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
(3R)-4-(1,5-dihydroxy-6-((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)-9,10-dioxoanthracen-2-yl)-3-methyl-3-((2S,5S,6S)-6-methyl-5-((2R,6S)-6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl)oxybutanoic acid
RefChem:144432
GCN-B
CHEMBL2011810
CHEBI:216990
GLXC-22636

2D Structure

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2D Structure of Grincamycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9175 91.75%
Caco-2 - 0.8622 86.22%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7870 78.70%
OATP2B1 inhibitior - 0.7261 72.61%
OATP1B1 inhibitior + 0.8404 84.04%
OATP1B3 inhibitior - 0.3934 39.34%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7787 77.87%
BSEP inhibitior + 0.9798 97.98%
P-glycoprotein inhibitior + 0.7516 75.16%
P-glycoprotein substrate + 0.6785 67.85%
CYP3A4 substrate + 0.7098 70.98%
CYP2C9 substrate - 0.8047 80.47%
CYP2D6 substrate - 0.8764 87.64%
CYP3A4 inhibition - 0.8927 89.27%
CYP2C9 inhibition - 0.9161 91.61%
CYP2C19 inhibition - 0.9418 94.18%
CYP2D6 inhibition - 0.9677 96.77%
CYP1A2 inhibition - 0.7258 72.58%
CYP2C8 inhibition + 0.6205 62.05%
CYP inhibitory promiscuity - 0.9428 94.28%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6453 64.53%
Eye corrosion - 0.9932 99.32%
Eye irritation - 0.9043 90.43%
Skin irritation - 0.7444 74.44%
Skin corrosion - 0.9345 93.45%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7612 76.12%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.6062 60.62%
skin sensitisation - 0.9291 92.91%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8443 84.43%
Acute Oral Toxicity (c) I 0.4400 44.00%
Estrogen receptor binding + 0.8632 86.32%
Androgen receptor binding + 0.7379 73.79%
Thyroid receptor binding + 0.5426 54.26%
Glucocorticoid receptor binding + 0.7817 78.17%
Aromatase binding + 0.7237 72.37%
PPAR gamma + 0.8113 81.13%
Honey bee toxicity - 0.7556 75.56%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9860 98.60%

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
CHEMBL2581 P07339 Cathepsin D 99.55% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.52% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.13% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.08% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.09% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.05% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.20% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.90% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.15% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.09% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.27% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.37% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.13% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.93% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.86% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.67% 97.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.81% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.79% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 81.00% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.68% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.20% 99.15%

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 57332649
LOTUS LTS0246471
wikiData Q77564883