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Ampelomin A

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 02b55a33-6b33-4189-a8ce-f86471346eb3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (4R,6S)-4-hydroxy-6-methylcyclohex-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H10O2/c1-5-4-6(8)2-3-7(5)9/h2-3,5-6,8H,4H2,1H3/t5-,6-/m0/s1
InChI Key NLVFVKDQCUAOQA-WDSKDSINSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C7H10O2
Molecular Weight 126.15 g/mol
Exact Mass 126.068079557 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.51
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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(4R,6S)-4-hydroxy-6-methylcyclohex-2-en-1-one
RefChem:112270
931103-80-9
CHEMBL538441
CHEBI:221120

2D Structure

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2D Structure of Ampelomin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.7241 72.41%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7240 72.40%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.9448 94.48%
OATP1B3 inhibitior + 0.9767 97.67%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9442 94.42%
P-glycoprotein inhibitior - 0.9872 98.72%
P-glycoprotein substrate - 0.9302 93.02%
CYP3A4 substrate - 0.5965 59.65%
CYP2C9 substrate - 0.7864 78.64%
CYP2D6 substrate - 0.8718 87.18%
CYP3A4 inhibition - 0.9459 94.59%
CYP2C9 inhibition - 0.9816 98.16%
CYP2C19 inhibition - 0.9089 90.89%
CYP2D6 inhibition - 0.9455 94.55%
CYP1A2 inhibition - 0.8472 84.72%
CYP2C8 inhibition - 0.9922 99.22%
CYP inhibitory promiscuity - 0.9611 96.11%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6568 65.68%
Carcinogenicity (trinary) Non-required 0.6512 65.12%
Eye corrosion + 0.6788 67.88%
Eye irritation + 0.9172 91.72%
Skin irritation + 0.8560 85.60%
Skin corrosion - 0.6347 63.47%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8390 83.90%
Micronuclear - 0.6741 67.41%
Hepatotoxicity + 0.5658 56.58%
skin sensitisation + 0.8932 89.32%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.9250 92.50%
Nephrotoxicity - 0.5509 55.09%
Acute Oral Toxicity (c) III 0.6116 61.16%
Estrogen receptor binding - 0.9362 93.62%
Androgen receptor binding - 0.7425 74.25%
Thyroid receptor binding - 0.9321 93.21%
Glucocorticoid receptor binding - 0.8716 87.16%
Aromatase binding - 0.9155 91.55%
PPAR gamma - 0.9336 93.36%
Honey bee toxicity - 0.9492 94.92%
Biodegradation + 0.6750 67.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.4291 42.91%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.46% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.80% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.59% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.00% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.28% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.79% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.28% 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 25243398
LOTUS LTS0165028
wikiData Q77569870