Salviarin

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	1f8a4789-d25c-4367-b942-5b6ae5adc83f
Taxonomy	Organoheterocyclic compounds > Naphthopyrans
IUPAC Name	7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-12-ene-5,15-dione
SMILES (Canonical)	CC12CC(OC(=O)C1CCC34C2CC=CC3C(=O)OC4)C5=COC=C5
SMILES (Isomeric)	CC12CC(OC(=O)C1CCC34C2CC=CC3C(=O)OC4)C5=COC=C5
InChI	InChI=1S/C20H22O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h2-3,6,8,10,13-16H,4-5,7,9,11H2,1H3
InChI Key	OVZMEMYVSDTLOA-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₂O₅
Molecular Weight	342.40 g/mol
Exact Mass	342.14672380 g/mol
Topological Polar Surface Area (TPSA)	65.70 Å²
XlogP	2.80
Atomic LogP (AlogP)	3.42
H-Bond Acceptor	5
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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67927-55-3

NSC-310634

DTXSID10987313

NSC310634

15,13(16),14-trieno-12,17.19,18-dilactone

1H,4':4a,5]naphtho[2,1-c]pyran-1,8(4bH)-dione, 3-(3-furanyl)-3,4,4a,5,7a,11,12,12a-octahydro-4a-methyl-, (3.alpha.,4a.alpha.,4b.beta.,7a.beta.,10aS*,12a.alpha.)-(-)-

3-(Furan-3-yl)-4a-methyl-3,4,4a,5,7a,11,12,12a-octahydro-1H,10H-furo[3',4':4a,5]naphtho[2,1-c]pyran-1,8(4bH)-dione

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	+	0.9944	99.44%
Caco-2	+	0.5462	54.62%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8015	80.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7812	78.12%
OATP1B3 inhibitior	+	0.9360	93.60%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5101	51.01%
P-glycoprotein inhibitior	-	0.6451	64.51%
P-glycoprotein substrate	-	0.6626	66.26%
CYP3A4 substrate	+	0.6363	63.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8289	82.89%
CYP3A4 inhibition	-	0.6188	61.88%
CYP2C9 inhibition	-	0.8160	81.60%
CYP2C19 inhibition	-	0.8103	81.03%
CYP2D6 inhibition	-	0.9088	90.88%
CYP1A2 inhibition	-	0.8257	82.57%
CYP2C8 inhibition	-	0.6675	66.75%
CYP inhibitory promiscuity	-	0.8578	85.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5297	52.97%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.9813	98.13%
Skin irritation	-	0.7014	70.14%
Skin corrosion	-	0.9142	91.42%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8856	88.56%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.9070	90.70%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.8263	82.63%
Acute Oral Toxicity (c)	III	0.4969	49.69%
Estrogen receptor binding	+	0.8742	87.42%
Androgen receptor binding	+	0.6375	63.75%
Thyroid receptor binding	-	0.6187	61.87%
Glucocorticoid receptor binding	+	0.7154	71.54%
Aromatase binding	+	0.6459	64.59%
PPAR gamma	+	0.5900	59.00%
Honey bee toxicity	-	0.8170	81.70%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9912	99.12%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.75%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.56%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.27%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.25%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.28%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.11%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.55%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.17%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	86.97%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.43%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.78%	99.23%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.75%	91.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.34%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.00%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.52%	86.33%

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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