PlantaeDB Logo
Login Sign-up

Azanigerone 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 e589d4f2-03e0-43fe-8db5-4589a32c20be
Taxonomy Organoheterocyclic compounds > Azaphilones
IUPAC Name [3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H28O6/c1-6-12(2)7-13(3)20(25)27-21(5)18(23)10-15-9-16(8-14(4)22)26-11-17(15)19(21)24/h9-14,22H,6-8H2,1-5H3
InChI Key BIATXOJBBJSKDT-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H28O6
Molecular Weight 376.40 g/mol
Exact Mass 376.18858861 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.01
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

Top
CHEBI:133853
3-(2-hydroxypropyl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-7-yl 2,4-dimethylhexanoate

2D Structure

Top
2D Structure of Azanigerone B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 + 0.6473 64.73%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5379 53.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7658 76.58%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7046 70.46%
P-glycoprotein inhibitior - 0.4642 46.42%
P-glycoprotein substrate - 0.5450 54.50%
CYP3A4 substrate + 0.6015 60.15%
CYP2C9 substrate - 0.7872 78.72%
CYP2D6 substrate - 0.8922 89.22%
CYP3A4 inhibition - 0.5370 53.70%
CYP2C9 inhibition - 0.9273 92.73%
CYP2C19 inhibition - 0.9038 90.38%
CYP2D6 inhibition - 0.9389 93.89%
CYP1A2 inhibition - 0.9047 90.47%
CYP2C8 inhibition + 0.4622 46.22%
CYP inhibitory promiscuity - 0.8878 88.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5479 54.79%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.8610 86.10%
Skin irritation + 0.5463 54.63%
Skin corrosion - 0.9225 92.25%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4521 45.21%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.5609 56.09%
skin sensitisation - 0.7391 73.91%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6314 63.14%
Acute Oral Toxicity (c) III 0.6555 65.55%
Estrogen receptor binding + 0.5577 55.77%
Androgen receptor binding + 0.7722 77.22%
Thyroid receptor binding - 0.6251 62.51%
Glucocorticoid receptor binding + 0.7018 70.18%
Aromatase binding + 0.5715 57.15%
PPAR gamma - 0.5546 55.46%
Honey bee toxicity - 0.8757 87.57%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7050 70.50%
Fish aquatic toxicity + 0.9518 95.18%

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
CHEMBL2581 P07339 Cathepsin D 97.19% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.42% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.37% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.52% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.06% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.58% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 85.39% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.75% 95.56%

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 122198270
LOTUS LTS0101469
wikiData Q77510795