8-Chlorogoniodiol

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	5b6777c4-84c2-4cbf-b8ef-7c57eef01f9d
Taxonomy	Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
IUPAC Name	(2R)-2-[(1S,2R)-2-chloro-1-hydroxy-2-phenylethyl]-2,3-dihydropyran-6-one
SMILES (Canonical)	C1C=CC(=O)OC1C(C(C2=CC=CC=C2)Cl)O
SMILES (Isomeric)	C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)Cl)O
InChI	InChI=1S/C13H13ClO3/c14-12(9-5-2-1-3-6-9)13(16)10-7-4-8-11(15)17-10/h1-6,8,10,12-13,16H,7H2/t10-,12-,13+/m1/s1
InChI Key	MSNHEIXAOKHXKK-RTXFEEFZSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₃H₁₃ClO₃
Molecular Weight	252.69 g/mol
Exact Mass	252.0553220 g/mol
Topological Polar Surface Area (TPSA)	46.50 Å²
XlogP	2.20
Atomic LogP (AlogP)	2.20
H-Bond Acceptor	3
H-Bond Donor	1
Rotatable Bonds	3

Synonyms

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SCHEMBL18993175

J3.624.520D

(2R)-2-[(1S,2R)-2-Chloro-1-hydroxy-2-phenylethyl]-2,3-dihydropyran-6-one

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	+	0.9922	99.22%
Caco-2	+	0.6517	65.17%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7801	78.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9502	95.02%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5428	54.28%
P-glycoprotein inhibitior	-	0.9509	95.09%
P-glycoprotein substrate	-	0.9312	93.12%
CYP3A4 substrate	-	0.5390	53.90%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8553	85.53%
CYP3A4 inhibition	-	0.9111	91.11%
CYP2C9 inhibition	-	0.8344	83.44%
CYP2C19 inhibition	-	0.5876	58.76%
CYP2D6 inhibition	-	0.9215	92.15%
CYP1A2 inhibition	-	0.8476	84.76%
CYP2C8 inhibition	-	0.9406	94.06%
CYP inhibitory promiscuity	-	0.8845	88.45%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7018	70.18%
Carcinogenicity (trinary)	Non-required	0.5090	50.90%
Eye corrosion	-	0.7947	79.47%
Eye irritation	-	0.5000	50.00%
Skin irritation	+	0.6339	63.39%
Skin corrosion	-	0.6873	68.73%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6251	62.51%
Micronuclear	-	0.6008	60.08%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.5613	56.13%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6919	69.19%
Acute Oral Toxicity (c)	III	0.4769	47.69%
Estrogen receptor binding	+	0.5266	52.66%
Androgen receptor binding	-	0.6347	63.47%
Thyroid receptor binding	-	0.6771	67.71%
Glucocorticoid receptor binding	-	0.5898	58.98%
Aromatase binding	-	0.7512	75.12%
PPAR gamma	-	0.5188	51.88%
Honey bee toxicity	-	0.7841	78.41%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.7944	79.44%

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.34%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.51%	91.11%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.57%	94.08%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.50%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.31%	94.23%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.59%	93.81%

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.

Goniothalamus amuyon

Gymnacranthera farquhariana var. paniculata

Lysimachia monelli

Ornithogalum thyrsoides