PlantaeDB Logo
Login Sign-up

Glycobismine 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 735b8674-264e-49bb-9888-f55666608bd1
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones
IUPAC Name 1,4-dihydroxy-2-(6-hydroxy-3,3-dimethyl-7-oxo-2,12-dihydro-1H-pyrano[2,3-c]acridin-1-yl)-10-methyl-4-(3-methylbut-2-enyl)acridine-3,9-dione
SMILES (Canonical) CC(=CCC1(C2=C(C(=C(C1=O)C3CC(OC4=C3C5=C(C(=C4)O)C(=O)C6=CC=CC=C6N5)(C)C)O)C(=O)C7=CC=CC=C7N2C)O)C
SMILES (Isomeric) CC(=CCC1(C2=C(C(=C(C1=O)C3CC(OC4=C3C5=C(C(=C4)O)C(=O)C6=CC=CC=C6N5)(C)C)O)C(=O)C7=CC=CC=C7N2C)O)C
InChI InChI=1S/C37H34N2O7/c1-18(2)14-15-37(45)34-29(32(42)20-11-7-9-13-23(20)39(34)5)33(43)27(35(37)44)21-17-36(3,4)46-25-16-24(40)28-30(26(21)25)38-22-12-8-6-10-19(22)31(28)41/h6-14,16,21,40,43,45H,15,17H2,1-5H3,(H,38,41)
InChI Key VORJSZDMACDOQD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H34N2O7
Molecular Weight 618.70 g/mol
Exact Mass 618.23660143 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.98
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

Top
148717-57-1
3,9(4H,10H)-Acridinedione, 1,4-dihydroxy-10-methyl-4-(3-methyl-2-butenyl)-2-(2,3,7,12-tetrahydro-6-hydroxy-3,3-dimethyl-7-oxo-1H-pyrano(2,3-c)acridin-1-yl)-

2D Structure

Top
2D Structure of Glycobismine B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8424 84.24%
Caco-2 - 0.8053 80.53%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Nucleus 0.4694 46.94%
OATP2B1 inhibitior - 0.5707 57.07%
OATP1B1 inhibitior + 0.8555 85.55%
OATP1B3 inhibitior + 0.9414 94.14%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9792 97.92%
P-glycoprotein inhibitior + 0.8096 80.96%
P-glycoprotein substrate + 0.6996 69.96%
CYP3A4 substrate + 0.7231 72.31%
CYP2C9 substrate + 0.8002 80.02%
CYP2D6 substrate - 0.8623 86.23%
CYP3A4 inhibition - 0.8850 88.50%
CYP2C9 inhibition - 0.7485 74.85%
CYP2C19 inhibition - 0.7123 71.23%
CYP2D6 inhibition - 0.8149 81.49%
CYP1A2 inhibition - 0.5898 58.98%
CYP2C8 inhibition + 0.6833 68.33%
CYP inhibitory promiscuity - 0.6336 63.36%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4691 46.91%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8918 89.18%
Skin irritation - 0.7914 79.14%
Skin corrosion - 0.9234 92.34%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3976 39.76%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5256 52.56%
skin sensitisation - 0.8503 85.03%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4575 45.75%
Acute Oral Toxicity (c) III 0.5814 58.14%
Estrogen receptor binding + 0.7710 77.10%
Androgen receptor binding + 0.7944 79.44%
Thyroid receptor binding + 0.6464 64.64%
Glucocorticoid receptor binding + 0.8002 80.02%
Aromatase binding + 0.6678 66.78%
PPAR gamma + 0.7197 71.97%
Honey bee toxicity - 0.7655 76.55%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8979 89.79%

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 99.31% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.27% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 99.23% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.15% 85.14%
CHEMBL2581 P07339 Cathepsin D 99.13% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.20% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.73% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.49% 96.09%
CHEMBL240 Q12809 HERG 97.38% 89.76%
CHEMBL255 P29275 Adenosine A2b receptor 97.26% 98.59%
CHEMBL1937 Q92769 Histone deacetylase 2 96.16% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.99% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.93% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.60% 90.08%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.76% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.69% 99.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.64% 91.71%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 90.60% 85.49%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 90.37% 85.11%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 90.19% 85.30%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.50% 88.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.60% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.23% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.43% 100.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.84% 89.44%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.26% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 82.24% 94.73%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.00% 97.50%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 81.05% 81.14%
CHEMBL226 P30542 Adenosine A1 receptor 80.76% 95.93%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.76% 95.71%

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.
Glycosmis parviflora
Ibicella lutea

Cross-Links

Top
PubChem 102150620
LOTUS LTS0002855
wikiData Q105233429