Glabrachromene II

Details

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Internal ID 23de5ffb-7275-45ae-98f6-a6be2aa3ab6a
Taxonomy Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones
IUPAC Name (E)-3-(1,3-benzodioxol-5-yl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
SMILES (Canonical) CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC4=C(C=C3)OCO4)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC4=C(C=C3)OCO4)C
InChI InChI=1S/C21H18O5/c1-21(2)10-9-15-17(26-21)8-5-14(20(15)23)16(22)6-3-13-4-7-18-19(11-13)25-12-24-18/h3-11,23H,12H2,1-2H3/b6-3+
InChI Key WKEIAFLNVZWDKU-ZZXKWVIFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H18O5
Molecular Weight 350.40 g/mol
Exact Mass 350.11542367 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.20
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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Glabrachromene-II
CHEMBL3581071
LMPK12120108
51848-09-0
2-Propen-1-one, 3-(1,3-benzodioxol-5-yl)-1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-, (2E)-

2D Structure

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2D Structure of Glabrachromene II

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9860 98.60%
Caco-2 + 0.7520 75.20%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8122 81.22%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.9049 90.49%
OATP1B3 inhibitior + 0.9616 96.16%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9468 94.68%
P-glycoprotein inhibitior + 0.8155 81.55%
P-glycoprotein substrate - 0.7507 75.07%
CYP3A4 substrate + 0.5337 53.37%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8633 86.33%
CYP3A4 inhibition + 0.8400 84.00%
CYP2C9 inhibition + 0.6055 60.55%
CYP2C19 inhibition + 0.6494 64.94%
CYP2D6 inhibition + 0.5258 52.58%
CYP1A2 inhibition - 0.5351 53.51%
CYP2C8 inhibition + 0.4835 48.35%
CYP inhibitory promiscuity + 0.6369 63.69%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4501 45.01%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.7513 75.13%
Skin irritation - 0.6833 68.33%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5052 50.52%
Micronuclear + 0.7474 74.74%
Hepatotoxicity - 0.5311 53.11%
skin sensitisation - 0.5909 59.09%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6961 69.61%
Acute Oral Toxicity (c) III 0.5337 53.37%
Estrogen receptor binding + 0.9544 95.44%
Androgen receptor binding + 0.8705 87.05%
Thyroid receptor binding + 0.7591 75.91%
Glucocorticoid receptor binding + 0.8599 85.99%
Aromatase binding + 0.7162 71.62%
PPAR gamma + 0.9338 93.38%
Honey bee toxicity - 0.8814 88.14%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9836 98.36%

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 99.60% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.83% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.37% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.41% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.42% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.66% 98.95%
CHEMBL4208 P20618 Proteasome component C5 90.88% 90.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.59% 94.80%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 89.38% 85.30%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.20% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 87.73% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.26% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 84.68% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.84% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.38% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.56% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.41% 100.00%

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.
Pongamia pinnata

Cross-Links

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PubChem 6442711
LOTUS LTS0215911
wikiData Q76386894