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Hamavellone 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 f0e7eca8-fa16-43df-9e78-e96f70de5745
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones
IUPAC Name (E)-4-[(1R,2R,3S)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H14O2/c1-6(11)4-5-9-7(2)10(9)8(3)12/h4-5,7,9-10H,1-3H3/b5-4+/t7-,9+,10-/m0/s1
InChI Key ADNDAPRXIIPWCD-HXPCVGEWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C10H14O2
Molecular Weight 166.22 g/mol
Exact Mass 166.099379685 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.60
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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CHEBI:203656
(E)-4-[(1R,2R,3S)-2-acetyl-3-methylcyclopropyl]but-3-en-2-one

2D Structure

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2D Structure of Hamavellone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9934 99.34%
Caco-2 + 0.6859 68.59%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7315 73.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9416 94.16%
OATP1B3 inhibitior + 0.9651 96.51%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9171 91.71%
P-glycoprotein inhibitior - 0.9781 97.81%
P-glycoprotein substrate - 0.9175 91.75%
CYP3A4 substrate - 0.6036 60.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8847 88.47%
CYP3A4 inhibition - 0.8532 85.32%
CYP2C9 inhibition - 0.8988 89.88%
CYP2C19 inhibition - 0.8328 83.28%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.7853 78.53%
CYP2C8 inhibition - 0.9702 97.02%
CYP inhibitory promiscuity - 0.8097 80.97%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5309 53.09%
Carcinogenicity (trinary) Non-required 0.6116 61.16%
Eye corrosion + 0.8869 88.69%
Eye irritation + 0.8026 80.26%
Skin irritation + 0.8086 80.86%
Skin corrosion - 0.5249 52.49%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6980 69.80%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation + 0.9177 91.77%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.7556 75.56%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity + 0.5226 52.26%
Acute Oral Toxicity (c) III 0.6625 66.25%
Estrogen receptor binding - 0.9581 95.81%
Androgen receptor binding - 0.8893 88.93%
Thyroid receptor binding - 0.8502 85.02%
Glucocorticoid receptor binding - 0.9286 92.86%
Aromatase binding - 0.9237 92.37%
PPAR gamma - 0.9548 95.48%
Honey bee toxicity - 0.8206 82.06%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.6894 68.94%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.82% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 84.02% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.15% 91.11%

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 131246379
LOTUS LTS0040916
wikiData Q77379713