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Sohirnone 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 a652d4dd-d6cb-4dd5-b097-9325994a427c
Taxonomy Benzenoids > Phenols > Benzenetriols and derivatives > Hydroxyquinols and derivatives
IUPAC Name (2E,4E)-1-(2,4,5-trihydroxy-3,6-dimethylphenyl)hexa-2,4-dien-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C14H16O4/c1-4-5-6-7-10(15)11-8(2)13(17)14(18)9(3)12(11)16/h4-7,16-18H,1-3H3/b5-4+,7-6+
InChI Key HTOGTGFTMLQGFO-YTXTXJHMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C14H16O4
Molecular Weight 248.27 g/mol
Exact Mass 248.10485899 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.74
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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RefChem:184175
859155-91-2
Sohirnone B
CHEMBL509797
CHEBI:218596

2D Structure

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2D Structure of Sohirnone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9602 96.02%
Caco-2 + 0.6087 60.87%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6858 68.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7579 75.79%
OATP1B3 inhibitior + 0.9719 97.19%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.7531 75.31%
P-glycoprotein inhibitior - 0.9393 93.93%
P-glycoprotein substrate - 0.9391 93.91%
CYP3A4 substrate - 0.5998 59.98%
CYP2C9 substrate - 0.7931 79.31%
CYP2D6 substrate - 0.8669 86.69%
CYP3A4 inhibition + 0.6321 63.21%
CYP2C9 inhibition - 0.7921 79.21%
CYP2C19 inhibition - 0.9232 92.32%
CYP2D6 inhibition - 0.9169 91.69%
CYP1A2 inhibition + 0.6768 67.68%
CYP2C8 inhibition - 0.9247 92.47%
CYP inhibitory promiscuity - 0.6603 66.03%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8234 82.34%
Carcinogenicity (trinary) Non-required 0.6801 68.01%
Eye corrosion - 0.7971 79.71%
Eye irritation + 0.5240 52.40%
Skin irritation + 0.6034 60.34%
Skin corrosion - 0.5785 57.85%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4910 49.10%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation + 0.8282 82.82%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.6555 65.55%
Acute Oral Toxicity (c) III 0.8252 82.52%
Estrogen receptor binding + 0.7064 70.64%
Androgen receptor binding - 0.5543 55.43%
Thyroid receptor binding + 0.5759 57.59%
Glucocorticoid receptor binding + 0.8122 81.22%
Aromatase binding + 0.6101 61.01%
PPAR gamma + 0.5921 59.21%
Honey bee toxicity - 0.9719 97.19%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9639 96.39%

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 88.14% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.58% 95.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.57% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 81.47% 94.73%
CHEMBL2581 P07339 Cathepsin D 81.35% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.58% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 11413968
LOTUS LTS0091387
wikiData Q77566665