Communiol G

Details

• Internal ID: e4128368-7b8d-45f9-ba85-e2c0f18a4db5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol
• SMILES (Canonical): CCC1C(O1)CC2CC=C(C2O)CO
• SMILES (Isomeric): CC[C@H]1[C@@H](O1)C[C@H]2CC=C([C@H]2O)CO
• InChI: InChI=1S/C11H18O3/c1-2-9-10(14-9)5-7-3-4-8(6-12)11(7)13/h4,7,9-13H,2-3,5-6H2,1H3/t7-,9+,10+,11+/m1/s1
• InChI Key: VMWLSRTVOZWJGO-PXIYARARSA-N
• Popularity: 1 reference 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): 53.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• (1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol
• (1S,5R)-5-(((2S,3S)-3-ethyloxiran-2-yl)methyl)-2-(hydroxymethyl)cyclopent-2-en-1-ol
• RefChem:127602
• CHEMBL425137
• CHEBI:225439

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9345	93.45%
Caco-2	-	0.5798	57.98%
Blood Brain Barrier	-	0.5201	52.01%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5699	56.99%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9054	90.54%
OATP1B3 inhibitior	+	0.9620	96.20%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9618	96.18%
P-glycoprotein inhibitior	-	0.9699	96.99%
P-glycoprotein substrate	-	0.8711	87.11%
CYP3A4 substrate	-	0.6096	60.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7619	76.19%
CYP3A4 inhibition	-	0.8835	88.35%
CYP2C9 inhibition	-	0.7856	78.56%
CYP2C19 inhibition	-	0.6654	66.54%
CYP2D6 inhibition	-	0.9071	90.71%
CYP1A2 inhibition	-	0.7617	76.17%
CYP2C8 inhibition	-	0.9395	93.95%
CYP inhibitory promiscuity	-	0.5620	56.20%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5515	55.15%
Eye corrosion	-	0.9711	97.11%
Eye irritation	-	0.9501	95.01%
Skin irritation	-	0.6886	68.86%
Skin corrosion	-	0.9074	90.74%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7623	76.23%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7360	73.60%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.5791	57.91%
Acute Oral Toxicity (c)	III	0.6293	62.93%
Estrogen receptor binding	-	0.6704	67.04%
Androgen receptor binding	-	0.6676	66.76%
Thyroid receptor binding	-	0.5930	59.30%
Glucocorticoid receptor binding	+	0.6294	62.94%
Aromatase binding	-	0.7041	70.41%
PPAR gamma	-	0.6560	65.60%
Honey bee toxicity	-	0.9434	94.34%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.6454	64.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.43%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.27%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.57%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.84%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.40%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	87.81%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.71%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.30%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.05%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11275639
• LOTUS: LTS0030655
• wikiData: Q77625215