Salviamine B

Details

• Internal ID: 2f5c089b-bfc0-43b6-94e2-8287031de3fd
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 1-(5-hydroxy-8-methylnaphtho[2,1-g][1,3]benzoxazol-4-yl)ethanone
• InChI: InChI=1S/C18H13NO3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18-16(19-8-22-18)14(10(2)20)17(13)21/h3-8,21H,1-2H3
• InChI Key: IPVZZJBWPJNYGC-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₃NO₃
• Molecular Weight: 291.30 g/mol
• Exact Mass: 291.08954328 g/mol
• Topological Polar Surface Area (TPSA): 63.30 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.35
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• InChI=1/C18H13NO3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18-16(19-8-22-18)14(10(2)20)17(13)21/h3-8,21H,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7063	70.63%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6998	69.98%
OATP2B1 inhibitior	-	0.7215	72.15%
OATP1B1 inhibitior	+	0.8784	87.84%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6301	63.01%
P-glycoprotein inhibitior	-	0.6808	68.08%
P-glycoprotein substrate	-	0.8207	82.07%
CYP3A4 substrate	+	0.5766	57.66%
CYP2C9 substrate	+	0.5875	58.75%
CYP2D6 substrate	-	0.8643	86.43%
CYP3A4 inhibition	-	0.7586	75.86%
CYP2C9 inhibition	-	0.7997	79.97%
CYP2C19 inhibition	+	0.7385	73.85%
CYP2D6 inhibition	-	0.9170	91.70%
CYP1A2 inhibition	+	0.9665	96.65%
CYP2C8 inhibition	+	0.5468	54.68%
CYP inhibitory promiscuity	-	0.5643	56.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5410	54.10%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.7896	78.96%
Skin irritation	-	0.8123	81.23%
Skin corrosion	-	0.9791	97.91%
Ames mutagenesis	+	0.7546	75.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4663	46.63%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8078	80.78%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7543	75.43%
Acute Oral Toxicity (c)	III	0.7065	70.65%
Estrogen receptor binding	+	0.8348	83.48%
Androgen receptor binding	+	0.6302	63.02%
Thyroid receptor binding	+	0.7303	73.03%
Glucocorticoid receptor binding	+	0.8990	89.90%
Aromatase binding	+	0.8601	86.01%
PPAR gamma	+	0.7396	73.96%
Honey bee toxicity	-	0.9212	92.12%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.7042	70.42%

Targets

Proven Targets:

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	95.97%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.77%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.57%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	95.13%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.04%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.00%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.70%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.38%	95.50%
CHEMBL2581	P07339	Cathepsin D	88.90%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.51%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.44%	86.33%
CHEMBL2535	P11166	Glucose transporter	81.37%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.05%	85.14%

Plants that contains it

• Salvia yunnanensis

Cross-Links

• PubChem: 11659306
• LOTUS: LTS0123366
• wikiData: Q105117540