Communiol H

Details

• Internal ID: f924aa11-794a-423d-8fef-75cdd0a91db5
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (E)-4-[(3R,5S)-5-[(1S)-1-hydroxypropyl]-2-oxooxolan-3-yl]but-2-enal
• InChI: InChI=1S/C11H16O4/c1-2-9(13)10-7-8(11(14)15-10)5-3-4-6-12/h3-4,6,8-10,13H,2,5,7H2,1H3/b4-3+/t8-,9+,10+/m1/s1
• InChI Key: QMFWASKOALFPBQ-GVQKYEPPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₄
• Molecular Weight: 212.24 g/mol
• Exact Mass: 212.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.83
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• CHEMBL479320

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9682	96.82%
Caco-2	+	0.5801	58.01%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7853	78.53%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.8740	87.40%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9303	93.03%
P-glycoprotein inhibitior	-	0.9825	98.25%
P-glycoprotein substrate	-	0.7963	79.63%
CYP3A4 substrate	-	0.5277	52.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8974	89.74%
CYP3A4 inhibition	-	0.9383	93.83%
CYP2C9 inhibition	-	0.9187	91.87%
CYP2C19 inhibition	-	0.8644	86.44%
CYP2D6 inhibition	-	0.9664	96.64%
CYP1A2 inhibition	-	0.9060	90.60%
CYP2C8 inhibition	-	0.9480	94.80%
CYP inhibitory promiscuity	-	0.9595	95.95%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9307	93.07%
Carcinogenicity (trinary)	Non-required	0.5547	55.47%
Eye corrosion	-	0.9030	90.30%
Eye irritation	-	0.8537	85.37%
Skin irritation	+	0.5168	51.68%
Skin corrosion	-	0.7158	71.58%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6162	61.62%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.6149	61.49%
skin sensitisation	-	0.7392	73.92%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5764	57.64%
Acute Oral Toxicity (c)	III	0.7232	72.32%
Estrogen receptor binding	-	0.5729	57.29%
Androgen receptor binding	-	0.5804	58.04%
Thyroid receptor binding	-	0.7928	79.28%
Glucocorticoid receptor binding	-	0.5610	56.10%
Aromatase binding	-	0.8885	88.85%
PPAR gamma	-	0.6664	66.64%
Honey bee toxicity	-	0.9099	90.99%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.8170	81.70%

Targets

Proven Targets:

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	91.95%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.82%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.95%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.70%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.36%	85.14%
CHEMBL2581	P07339	Cathepsin D	86.63%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.10%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	81.50%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.22%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11435791
• LOTUS: LTS0088025
• wikiData: Q77562543