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Annulohypoxyloman 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 58c00355-13b6-48e8-a9b1-e1c977646fc4
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name (3R)-7-methoxy-3-methyl-3,4-dihydro-1H-isochromene-6,8-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H14O4/c1-6-3-7-4-9(12)11(14-2)10(13)8(7)5-15-6/h4,6,12-13H,3,5H2,1-2H3/t6-/m1/s1
InChI Key WCNVGTZSDQHEKV-ZCFIWIBFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C11H14O4
Molecular Weight 210.23 g/mol
Exact Mass 210.08920892 g/mol
Topological Polar Surface Area (TPSA) 58.90 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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CHEMBL4071716

2D Structure

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2D Structure of Annulohypoxyloman B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9038 90.38%
Caco-2 + 0.7745 77.45%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5409 54.09%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.9015 90.15%
OATP1B3 inhibitior + 0.9538 95.38%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9432 94.32%
P-glycoprotein inhibitior - 0.9672 96.72%
P-glycoprotein substrate - 0.8939 89.39%
CYP3A4 substrate - 0.5172 51.72%
CYP2C9 substrate - 0.8074 80.74%
CYP2D6 substrate + 0.5000 50.00%
CYP3A4 inhibition + 0.5382 53.82%
CYP2C9 inhibition - 0.7104 71.04%
CYP2C19 inhibition + 0.5205 52.05%
CYP2D6 inhibition - 0.6155 61.55%
CYP1A2 inhibition + 0.8005 80.05%
CYP2C8 inhibition - 0.8236 82.36%
CYP inhibitory promiscuity - 0.6331 63.31%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6737 67.37%
Eye corrosion - 0.9837 98.37%
Eye irritation + 0.9084 90.84%
Skin irritation - 0.7651 76.51%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3984 39.84%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8411 84.11%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.9056 90.56%
Acute Oral Toxicity (c) III 0.6878 68.78%
Estrogen receptor binding - 0.5446 54.46%
Androgen receptor binding - 0.6112 61.12%
Thyroid receptor binding - 0.5997 59.97%
Glucocorticoid receptor binding - 0.6589 65.89%
Aromatase binding - 0.9132 91.32%
PPAR gamma - 0.4930 49.30%
Honey bee toxicity - 0.9117 91.17%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8831 88.31%

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 99.30% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 95.65% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.49% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.62% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.38% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.70% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.48% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.58% 94.45%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.76% 92.68%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.52% 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.
There are no matching plants.

Cross-Links

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PubChem 132850293
LOTUS LTS0010465
wikiData Q105301910