Salviamine F

Details

• Internal ID: 75c5f5f9-5f1f-43db-9994-8df4bc073a55
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 1-(5-hydroxy-8,8-dimethyl-10,11-dihydro-9H-naphtho[2,1-g][1,3]benzoxazol-4-yl)ethanone
• InChI: InChI=1S/C19H19NO3/c1-10(21)14-16-18(23-9-20-16)15-11-5-4-8-19(2,3)13(11)7-6-12(15)17(14)22/h6-7,9,22H,4-5,8H2,1-3H3
• InChI Key: PFWZZLBGBKUQMP-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₉NO₃
• Molecular Weight: 309.40 g/mol
• Exact Mass: 309.13649347 g/mol
• Topological Polar Surface Area (TPSA): 63.30 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.50
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 1-(5-hydroxy-8,8-dimethyl-10,11-dihydro-9H-naphtho(2,1-g)(1,3)benzoxazol-4-yl)ethanone
• 1-(5-hydroxy-8,8-dimethyl-10,11-dihydro-9H-naphtho[2,1-g][1,3]benzoxazol-4-yl)ethanone
• RefChem:181026
• InChI=1/C19H19NO3/c1-10(21)14-16-18(23-9-20-16)15-11-5-4-8-19(2,3)13(11)7-6-12(15)17(14)22/h6-7,9,22H,4-5,8H2,1-3H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.5882	58.82%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6936	69.36%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8233	82.33%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5100	51.00%
P-glycoprotein inhibitior	-	0.7522	75.22%
P-glycoprotein substrate	-	0.7095	70.95%
CYP3A4 substrate	+	0.6055	60.55%
CYP2C9 substrate	+	0.6015	60.15%
CYP2D6 substrate	-	0.8448	84.48%
CYP3A4 inhibition	-	0.7926	79.26%
CYP2C9 inhibition	-	0.7150	71.50%
CYP2C19 inhibition	+	0.5528	55.28%
CYP2D6 inhibition	-	0.9058	90.58%
CYP1A2 inhibition	+	0.7454	74.54%
CYP2C8 inhibition	+	0.5808	58.08%
CYP inhibitory promiscuity	-	0.5742	57.42%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5831	58.31%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.8720	87.20%
Skin irritation	-	0.7860	78.60%
Skin corrosion	-	0.9329	93.29%
Ames mutagenesis	+	0.6346	63.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4112	41.12%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.7677	76.77%
skin sensitisation	-	0.7857	78.57%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8119	81.19%
Acute Oral Toxicity (c)	III	0.5938	59.38%
Estrogen receptor binding	+	0.6950	69.50%
Androgen receptor binding	+	0.5389	53.89%
Thyroid receptor binding	+	0.6870	68.70%
Glucocorticoid receptor binding	+	0.7916	79.16%
Aromatase binding	+	0.6779	67.79%
PPAR gamma	+	0.7621	76.21%
Honey bee toxicity	-	0.8794	87.94%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9561	95.61%

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	99.64%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.97%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.24%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.04%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.69%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.81%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.56%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.35%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.96%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.72%	85.30%
CHEMBL2581	P07339	Cathepsin D	85.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.31%	96.09%
CHEMBL2535	P11166	Glucose transporter	81.63%	98.75%

Plants that contains it

• Salvia yunnanensis

Cross-Links

• PubChem: 11702294
• LOTUS: LTS0206969
• wikiData: Q105208201