Communiol F

Details

• Internal ID: 95c34fe4-bc33-430f-8c33-62fa3c8b08ab
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol
• InChI: InChI=1S/C11H18O3/c1-2-9(13)10-5-7-3-4-8(6-12)11(7)14-10/h4,7,9-13H,2-3,5-6H2,1H3/t7-,9+,10+,11+/m1/s1
• InChI Key: PXDHCJKQXWSQSU-PXIYARARSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₃
• Molecular Weight: 198.26 g/mol
• Exact Mass: 198.125594432 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• (1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]propan-1-ol
• (1S)-1-((2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta(b)furan-2-yl)propan-1-ol
• RefChem:127601
• CHEMBL479321
• CHEBI:212565
• (1S)-1-[(2S,3aR,6aS)-6-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]uran-2-yl]propan-1-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.5749	57.49%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4162	41.62%
OATP2B1 inhibitior	-	0.8497	84.97%
OATP1B1 inhibitior	+	0.9098	90.98%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9432	94.32%
P-glycoprotein inhibitior	-	0.9651	96.51%
P-glycoprotein substrate	-	0.7894	78.94%
CYP3A4 substrate	-	0.5681	56.81%
CYP2C9 substrate	-	0.8076	80.76%
CYP2D6 substrate	-	0.7045	70.45%
CYP3A4 inhibition	-	0.9145	91.45%
CYP2C9 inhibition	-	0.8006	80.06%
CYP2C19 inhibition	-	0.7228	72.28%
CYP2D6 inhibition	-	0.9096	90.96%
CYP1A2 inhibition	-	0.7009	70.09%
CYP2C8 inhibition	-	0.9207	92.07%
CYP inhibitory promiscuity	-	0.6418	64.18%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5100	51.00%
Eye corrosion	-	0.9683	96.83%
Eye irritation	-	0.9415	94.15%
Skin irritation	-	0.7246	72.46%
Skin corrosion	-	0.9156	91.56%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7227	72.27%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7952	79.52%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6187	61.87%
Acute Oral Toxicity (c)	III	0.5313	53.13%
Estrogen receptor binding	-	0.7031	70.31%
Androgen receptor binding	-	0.5793	57.93%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5578	55.78%
Aromatase binding	-	0.8783	87.83%
PPAR gamma	-	0.7411	74.11%
Honey bee toxicity	-	0.9432	94.32%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.4948	49.48%

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	96.70%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.11%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.51%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.45%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	89.94%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	85.70%	95.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.50%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.49%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.68%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11194960
• LOTUS: LTS0202524
• wikiData: Q77559090