Salviamine C

Details

• Internal ID: 2d7fa334-7237-4e05-88f2-7d4de32e4fda
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 1-(5-hydroxy-2,8-dimethylnaphtho[2,1-g][1,3]benzoxazol-4-yl)ethanone
• InChI: InChI=1S/C19H15NO3/c1-9-5-4-6-13-12(9)7-8-14-16(13)19-17(20-11(3)23-19)15(10(2)21)18(14)22/h4-8,22H,1-3H3
• InChI Key: JPLRNPVDRAKPHW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₅NO₃
• Molecular Weight: 305.30 g/mol
• Exact Mass: 305.10519334 g/mol
• Topological Polar Surface Area (TPSA): 63.30 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.66
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• InChI=1/C19H15NO3/c1-9-5-4-6-13-12(9)7-8-14-16(13)19-17(20-11(3)23-19)15(10(2)21)18(14)22/h4-8,22H,1-3H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.7426	74.26%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6022	60.22%
OATP2B1 inhibitior	-	0.5856	58.56%
OATP1B1 inhibitior	+	0.8800	88.00%
OATP1B3 inhibitior	+	0.9513	95.13%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7033	70.33%
P-glycoprotein inhibitior	-	0.6036	60.36%
P-glycoprotein substrate	-	0.7665	76.65%
CYP3A4 substrate	+	0.5824	58.24%
CYP2C9 substrate	+	0.5875	58.75%
CYP2D6 substrate	-	0.8643	86.43%
CYP3A4 inhibition	-	0.7979	79.79%
CYP2C9 inhibition	-	0.8244	82.44%
CYP2C19 inhibition	+	0.5945	59.45%
CYP2D6 inhibition	-	0.9459	94.59%
CYP1A2 inhibition	+	0.9544	95.44%
CYP2C8 inhibition	+	0.4908	49.08%
CYP inhibitory promiscuity	-	0.6014	60.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5279	52.79%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.6395	63.95%
Skin irritation	-	0.8273	82.73%
Skin corrosion	-	0.9783	97.83%
Ames mutagenesis	+	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4770	47.70%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8151	81.51%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6573	65.73%
Acute Oral Toxicity (c)	III	0.6862	68.62%
Estrogen receptor binding	+	0.7784	77.84%
Androgen receptor binding	+	0.6430	64.30%
Thyroid receptor binding	+	0.7816	78.16%
Glucocorticoid receptor binding	+	0.8652	86.52%
Aromatase binding	+	0.8223	82.23%
PPAR gamma	+	0.7236	72.36%
Honey bee toxicity	-	0.9398	93.98%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.6608	66.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3038477	P67870	Casein kinase II alpha/beta	97.31%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	96.37%	93.65%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.06%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.70%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.74%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.30%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.52%	94.00%
CHEMBL2581	P07339	Cathepsin D	89.81%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.24%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.75%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.92%	86.33%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.75%	96.39%
CHEMBL1811	P34995	Prostanoid EP1 receptor	81.42%	95.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.41%	85.14%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.75%	81.11%

Plants that contains it

• Salvia yunnanensis

Cross-Links

• PubChem: 11601931
• LOTUS: LTS0254130
• wikiData: Q105132912