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Glycobismine A

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 e5a5acd4-3d82-4b4d-997b-9065b36877bd
Taxonomy Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids
IUPAC Name 1-[1,3-dihydroxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-6-hydroxy-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one
SMILES (Canonical) CC(=CCC1=C2C(=C(C(=C1O)C3CC(OC4=C3C5=C(C(=C4)O)C(=O)C6=CC=CC=C6N5)(C)C)O)C(=O)C7=CC=CC=C7N2C)C
SMILES (Isomeric) CC(=CCC1=C2C(=C(C(=C1O)C3CC(OC4=C3C5=C(C(=C4)O)C(=O)C6=CC=CC=C6N5)(C)C)O)C(=O)C7=CC=CC=C7N2C)C
InChI InChI=1S/C37H34N2O6/c1-18(2)14-15-21-32-30(34(42)20-11-7-9-13-24(20)39(32)5)36(44)28(35(21)43)22-17-37(3,4)45-26-16-25(40)29-31(27(22)26)38-23-12-8-6-10-19(23)33(29)41/h6-14,16,22,40,43-44H,15,17H2,1-5H3,(H,38,41)
InChI Key MFWOOIANDMHWSJ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H34N2O6
Molecular Weight 602.70 g/mol
Exact Mass 602.24168681 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 8.60
Atomic LogP (AlogP) 7.00
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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91147-20-5
C10685
7H-Pyrano(2,3-c)acridin-7-one, 1-(9,10-dihydro-1,3-dihydroxy-10-methyl-4-(3-methyl-2-butenyl)-9-oxo-2-acridinyl)-1,2,3,12-tetrahydro-6-hydroxy-3,3-dimethyl-
AC1NUWDM
Glycobismin-A
CHEBI:5462
DTXSID00919926
Q27106775
1-[1,3-Dihydroxy-10-methyl-4-(3-methylbut-2-en-1-yl)-9-oxo-9,10-dihydroacridin-2-yl]-6-hydroxy-3,3-dimethyl-1,2,3,12-tetrahydro-7H-pyrano[2,3-c]acridin-7-one
1-[1,3-dihydroxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxo-acridin-2-yl]-6-hydroxy-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one

2D Structure

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2D Structure of Glycobismine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9098 90.98%
Caco-2 - 0.8078 80.78%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Nucleus 0.4693 46.93%
OATP2B1 inhibitior - 0.5726 57.26%
OATP1B1 inhibitior + 0.8482 84.82%
OATP1B3 inhibitior + 0.9222 92.22%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9881 98.81%
P-glycoprotein inhibitior + 0.8298 82.98%
P-glycoprotein substrate + 0.6736 67.36%
CYP3A4 substrate + 0.7200 72.00%
CYP2C9 substrate + 0.6133 61.33%
CYP2D6 substrate - 0.8304 83.04%
CYP3A4 inhibition - 0.8510 85.10%
CYP2C9 inhibition - 0.6209 62.09%
CYP2C19 inhibition - 0.6020 60.20%
CYP2D6 inhibition - 0.7916 79.16%
CYP1A2 inhibition - 0.5600 56.00%
CYP2C8 inhibition + 0.6162 61.62%
CYP inhibitory promiscuity + 0.5185 51.85%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4729 47.29%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.8792 87.92%
Skin irritation - 0.7972 79.72%
Skin corrosion - 0.9255 92.55%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7143 71.43%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5119 51.19%
skin sensitisation - 0.8562 85.62%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8996 89.96%
Acute Oral Toxicity (c) III 0.5498 54.98%
Estrogen receptor binding + 0.7867 78.67%
Androgen receptor binding + 0.7974 79.74%
Thyroid receptor binding + 0.6595 65.95%
Glucocorticoid receptor binding + 0.8190 81.90%
Aromatase binding + 0.6678 66.78%
PPAR gamma + 0.7301 73.01%
Honey bee toxicity - 0.7984 79.84%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9599 95.99%

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 99.70% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.46% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 98.85% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.61% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.30% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 98.11% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.08% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.72% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.45% 96.09%
CHEMBL240 Q12809 HERG 96.34% 89.76%
CHEMBL1937 Q92769 Histone deacetylase 2 95.85% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.44% 90.08%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 91.13% 85.49%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 90.51% 92.68%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.10% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.46% 99.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.87% 91.71%
CHEMBL3401 O75469 Pregnane X receptor 88.43% 94.73%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.35% 88.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.95% 93.40%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 84.70% 89.44%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.45% 85.30%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.92% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.64% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 82.59% 91.49%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.55% 97.50%
CHEMBL1829 O15379 Histone deacetylase 3 82.33% 95.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.97% 92.62%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.74% 93.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.57% 97.09%

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.
Glycosmis parviflora

Cross-Links

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PubChem 5462453
LOTUS LTS0033070
wikiData Q27106775