Eucommiol

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	022126aa-cecc-4cb7-9818-f6148666e458
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
IUPAC Name	(1R,2R)-2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol
SMILES (Canonical)	C1C(C(C(=C1CO)CO)CCO)O
SMILES (Isomeric)	C1[C@H]([C@@H](C(=C1CO)CO)CCO)O
InChI	InChI=1S/C9H16O4/c10-2-1-7-8(5-12)6(4-11)3-9(7)13/h7,9-13H,1-5H2/t7-,9-/m1/s1
InChI Key	UALKMMWWGMFYEX-VXNVDRBHSA-N
Popularity	14 references in papers

Physical and Chemical Properties

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Molecular Formula	C₉H₁₆O₄
Molecular Weight	188.22 g/mol
Exact Mass	188.10485899 g/mol
Topological Polar Surface Area (TPSA)	80.90 Å²
XlogP	-2.40
Atomic LogP (AlogP)	-0.97
H-Bond Acceptor	4
H-Bond Donor	4
Rotatable Bonds	4

Synonyms

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55930-44-4

(1R,2R)-2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol

1-Cyclopentene-1,2-dimethanol, 4-hydroxy-3-(2-hydroxyethyl)-, (3R,4R)-

SCHEMBL422795

DTXSID80204529

CHEBI:133889

HY-N7944

AKOS040763755

CS-0138856

C17878

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9322	93.22%
Caco-2	-	0.8348	83.48%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7740	77.40%
OATP2B1 inhibitior	-	0.8458	84.58%
OATP1B1 inhibitior	+	0.9357	93.57%
OATP1B3 inhibitior	+	0.9580	95.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6320	63.20%
BSEP inhibitior	-	0.9337	93.37%
P-glycoprotein inhibitior	-	0.9753	97.53%
P-glycoprotein substrate	-	0.8931	89.31%
CYP3A4 substrate	-	0.6392	63.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7035	70.35%
CYP3A4 inhibition	-	0.9440	94.40%
CYP2C9 inhibition	-	0.9112	91.12%
CYP2C19 inhibition	-	0.8582	85.82%
CYP2D6 inhibition	-	0.8944	89.44%
CYP1A2 inhibition	-	0.8728	87.28%
CYP2C8 inhibition	-	0.9528	95.28%
CYP inhibitory promiscuity	-	0.8970	89.70%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.6861	68.61%
Eye corrosion	-	0.9472	94.72%
Eye irritation	+	0.9437	94.37%
Skin irritation	-	0.7357	73.57%
Skin corrosion	-	0.9623	96.23%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5750	57.50%
Micronuclear	-	0.8941	89.41%
Hepatotoxicity	+	0.5088	50.88%
skin sensitisation	-	0.7014	70.14%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5543	55.43%
Acute Oral Toxicity (c)	III	0.7847	78.47%
Estrogen receptor binding	-	0.8936	89.36%
Androgen receptor binding	-	0.6987	69.87%
Thyroid receptor binding	-	0.8031	80.31%
Glucocorticoid receptor binding	-	0.7251	72.51%
Aromatase binding	-	0.8486	84.86%
PPAR gamma	-	0.7083	70.83%
Honey bee toxicity	-	0.9158	91.58%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.4861	48.61%

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
CHEMBL226	P30542	Adenosine A1 receptor	93.11%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.84%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.99%	97.09%
CHEMBL2581	P07339	Cathepsin D	80.37%	98.95%

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.

Aucuba japonica

Eucommia ulmoides

Vitex trifolia

Vitex trifolia subsp. litoralis