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Anserinone 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 3098a14f-b922-48e4-bfa4-f2f3ec41eb83
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
IUPAC Name 3-[(2S)-2-hydroxypropyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H14O4/c1-6(12)4-8-7(2)9(13)5-10(15-3)11(8)14/h5-6,12H,4H2,1-3H3/t6-/m0/s1
InChI Key UDHYZSNFKHIRSC-LURJTMIESA-N
Popularity 4 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) 63.60 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.76
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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190895-96-6
CHEMBL510286
DTXSID10940680
3-((2S)-2-Hydroxypropyl)-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione
3-(2-Hydroxypropyl)-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione

2D Structure

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2D Structure of Anserinone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9885 98.85%
Caco-2 + 0.6664 66.64%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.7422 74.22%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.9502 95.02%
OATP1B3 inhibitior + 0.9539 95.39%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9308 93.08%
P-glycoprotein inhibitior - 0.9592 95.92%
P-glycoprotein substrate - 0.9209 92.09%
CYP3A4 substrate - 0.6000 60.00%
CYP2C9 substrate - 0.5973 59.73%
CYP2D6 substrate - 0.8537 85.37%
CYP3A4 inhibition - 0.8776 87.76%
CYP2C9 inhibition - 0.9631 96.31%
CYP2C19 inhibition - 0.8164 81.64%
CYP2D6 inhibition - 0.8244 82.44%
CYP1A2 inhibition - 0.9160 91.60%
CYP2C8 inhibition - 0.9597 95.97%
CYP inhibitory promiscuity - 0.9543 95.43%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6982 69.82%
Carcinogenicity (trinary) Non-required 0.7152 71.52%
Eye corrosion - 0.9592 95.92%
Eye irritation - 0.5556 55.56%
Skin irritation - 0.6706 67.06%
Skin corrosion - 0.9746 97.46%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6237 62.37%
Micronuclear - 0.6841 68.41%
Hepatotoxicity - 0.5226 52.26%
skin sensitisation - 0.6249 62.49%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity + 0.5132 51.32%
Acute Oral Toxicity (c) III 0.4528 45.28%
Estrogen receptor binding - 0.8113 81.13%
Androgen receptor binding + 0.5291 52.91%
Thyroid receptor binding - 0.7357 73.57%
Glucocorticoid receptor binding - 0.8104 81.04%
Aromatase binding - 0.9243 92.43%
PPAR gamma - 0.8836 88.36%
Honey bee toxicity - 0.9485 94.85%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.7800 78.00%
Fish aquatic toxicity + 0.8526 85.26%

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
CHEMBL2581 P07339 Cathepsin D 97.12% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.62% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.44% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.39% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.57% 96.00%
CHEMBL2535 P11166 Glucose transporter 81.73% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.15% 94.45%

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 177382
LOTUS LTS0264809
wikiData Q75056895