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(+/-)-strobide 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 6fb71fdf-dccd-4a1b-8279-e28fb0e90a98
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalic acid and derivatives > M-phthalic acid and derivatives
IUPAC Name 3,5-dihydroxy-7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H10O7/c1-3-7(12)5(9(13)14)4-6(8(3)17-2)11(16)18-10(4)15/h10,12,15H,1-2H3,(H,13,14)
InChI Key MUGQOWYFWURKCM-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C11H10O7
Molecular Weight 254.19 g/mol
Exact Mass 254.04265265 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.57
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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3,5-dihydroxy-7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid

2D Structure

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2D Structure of (+/-)-strobide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9506 95.06%
Caco-2 - 0.8798 87.98%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.7024 70.24%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.8060 80.60%
OATP1B3 inhibitior + 0.9143 91.43%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9784 97.84%
P-glycoprotein inhibitior - 0.8964 89.64%
P-glycoprotein substrate - 0.9347 93.47%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate + 0.5789 57.89%
CYP2D6 substrate - 0.8852 88.52%
CYP3A4 inhibition - 0.8319 83.19%
CYP2C9 inhibition - 0.5472 54.72%
CYP2C19 inhibition - 0.7845 78.45%
CYP2D6 inhibition - 0.8933 89.33%
CYP1A2 inhibition + 0.5597 55.97%
CYP2C8 inhibition - 0.8342 83.42%
CYP inhibitory promiscuity - 0.6380 63.80%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8883 88.83%
Carcinogenicity (trinary) Non-required 0.5869 58.69%
Eye corrosion - 0.9317 93.17%
Eye irritation + 0.5904 59.04%
Skin irritation - 0.7030 70.30%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis + 0.6046 60.46%
Human Ether-a-go-go-Related Gene inhibition - 0.7684 76.84%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8383 83.83%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6704 67.04%
Acute Oral Toxicity (c) II 0.5077 50.77%
Estrogen receptor binding + 0.5368 53.68%
Androgen receptor binding - 0.7325 73.25%
Thyroid receptor binding - 0.6902 69.02%
Glucocorticoid receptor binding + 0.6471 64.71%
Aromatase binding - 0.6854 68.54%
PPAR gamma - 0.5707 57.07%
Honey bee toxicity - 0.9386 93.86%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity + 0.9142 91.42%

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
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.96% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.58% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.54% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.91% 93.56%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.05% 94.42%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.71% 82.38%

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 44715406
LOTUS LTS0267769
wikiData Q105172341