(+)-Sylvone

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	002493f8-3de5-48c2-a527-09a893f8ea8c
Taxonomy	Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans
IUPAC Name	[(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILES (Canonical)	COC1=C(C=C(C=C1)C2C(C(CO2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)CO)OC
SMILES (Isomeric)	COC1=C(C=C(C=C1)[C@H]2[C@H]([C@@H](CO2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)CO)OC
InChI	InChI=1S/C23H28O8/c1-26-17-7-6-13(8-18(17)27-2)22-15(11-24)16(12-31-22)21(25)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,22,24H,11-12H2,1-5H3/t15-,16+,22-/m0/s1
InChI Key	QLEYCCSZYVKRKW-DMPWYTOCSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₃H₂₈O₈
Molecular Weight	432.50 g/mol
Exact Mass	432.17841785 g/mol
Topological Polar Surface Area (TPSA)	92.70 Å²
XlogP	2.20
Atomic LogP (AlogP)	2.91
H-Bond Acceptor	8
H-Bond Donor	1
Rotatable Bonds	9

Synonyms

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There are no found synonyms.

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	+	0.9648	96.48%
Caco-2	+	0.6521	65.21%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9005	90.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9065	90.65%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8806	88.06%
P-glycoprotein inhibitior	+	0.8200	82.00%
P-glycoprotein substrate	-	0.7511	75.11%
CYP3A4 substrate	+	0.5605	56.05%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.7502	75.02%
CYP3A4 inhibition	+	0.7587	75.87%
CYP2C9 inhibition	+	0.6416	64.16%
CYP2C19 inhibition	+	0.8309	83.09%
CYP2D6 inhibition	-	0.9312	93.12%
CYP1A2 inhibition	+	0.5569	55.69%
CYP2C8 inhibition	+	0.7744	77.44%
CYP inhibitory promiscuity	+	0.9028	90.28%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5983	59.83%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8805	88.05%
Skin irritation	-	0.8456	84.56%
Skin corrosion	-	0.9749	97.49%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6416	64.16%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.7448	74.48%
skin sensitisation	-	0.8462	84.62%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.8785	87.85%
Acute Oral Toxicity (c)	III	0.5958	59.58%
Estrogen receptor binding	+	0.8745	87.45%
Androgen receptor binding	+	0.7507	75.07%
Thyroid receptor binding	+	0.5669	56.69%
Glucocorticoid receptor binding	+	0.8250	82.50%
Aromatase binding	-	0.5892	58.92%
PPAR gamma	+	0.6775	67.75%
Honey bee toxicity	-	0.8829	88.29%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7833	78.33%
Fish aquatic toxicity	+	0.9684	96.84%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.96%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.84%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.82%	91.11%
CHEMBL2535	P11166	Glucose transporter	89.66%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.25%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.19%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.60%	96.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	84.31%	89.44%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.91%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.75%	85.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.13%	86.92%
CHEMBL4208	P20618	Proteasome component C5	81.74%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.00%	91.19%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.93%	93.99%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.90%	85.49%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.11%	97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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