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alpha-Angelica lactone

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 8ff31036-c311-466c-91d7-4eed218323c6
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name 5-methyl-3H-furan-2-one
SMILES (Canonical) CC1=CCC(=O)O1
SMILES (Isomeric) CC1=CCC(=O)O1
InChI InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3
InChI Key QOTQFLOTGBBMEX-UHFFFAOYSA-N
Popularity 113 references in papers

Physical and Chemical Properties

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Molecular Formula C5H6O2
Molecular Weight 98.10 g/mol
Exact Mass 98.036779430 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.84
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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591-12-8
alpha-Angelicalactone
5-Methyl-2(3H)-furanone
5-Methylfuran-2(3H)-one
5-methyl-3H-furan-2-one
2(3H)-FURANONE, 5-METHYL-
4-Hydroxypent-3-enoic acid lactone
4-Hydroxy-3-pentenoic acid gamma-lactone
delta(2)-Angelica lactone
.alpha.-Angelica lactone
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of alpha-Angelica lactone

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 + 0.7131 71.31%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.8000 80.00%
Subcellular localzation Mitochondria 0.5325 53.25%
OATP2B1 inhibitior - 0.8663 86.63%
OATP1B1 inhibitior + 0.9639 96.39%
OATP1B3 inhibitior + 0.9578 95.78%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9209 92.09%
P-glycoprotein inhibitior - 0.9864 98.64%
P-glycoprotein substrate - 0.9947 99.47%
CYP3A4 substrate - 0.7154 71.54%
CYP2C9 substrate - 0.7970 79.70%
CYP2D6 substrate - 0.8617 86.17%
CYP3A4 inhibition - 0.9739 97.39%
CYP2C9 inhibition - 0.9378 93.78%
CYP2C19 inhibition - 0.7378 73.78%
CYP2D6 inhibition - 0.9679 96.79%
CYP1A2 inhibition - 0.6990 69.90%
CYP2C8 inhibition - 0.9940 99.40%
CYP inhibitory promiscuity - 0.8348 83.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8044 80.44%
Carcinogenicity (trinary) Non-required 0.4593 45.93%
Eye corrosion + 0.7997 79.97%
Eye irritation + 0.9925 99.25%
Skin irritation + 0.8156 81.56%
Skin corrosion - 0.7064 70.64%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8275 82.75%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.8500 85.00%
skin sensitisation + 0.6126 61.26%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.7222 72.22%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity + 0.6915 69.15%
Acute Oral Toxicity (c) III 0.7855 78.55%
Estrogen receptor binding - 0.9806 98.06%
Androgen receptor binding - 0.8675 86.75%
Thyroid receptor binding - 0.9426 94.26%
Glucocorticoid receptor binding - 0.9197 91.97%
Aromatase binding - 0.8984 89.84%
PPAR gamma - 0.8938 89.38%
Honey bee toxicity - 0.9539 95.39%
Biodegradation + 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.4305 43.05%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.87% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.78% 94.73%
CHEMBL2581 P07339 Cathepsin D 86.67% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.74% 99.23%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.57% 93.65%

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.
Tamarindus indica

Cross-Links

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PubChem 11559
LOTUS LTS0117061
wikiData Q15726097