Salvisyrianone

Details

• Internal ID: 1cb71ecb-04b3-432b-98a4-491a6ce23a2c
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione
• SMILES (Canonical): CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCC(=O)C(C)C
• SMILES (Isomeric): CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCC(=O)C(C)C
• InChI: InChI=1S/C20H24O3/c1-11(2)16-10-14-7-6-13(5)15(8-9-17(21)12(3)4)18(14)20(23)19(16)22/h6-7,10-12H,8-9H2,1-5H3
• InChI Key: KDNPHTQAHFLSCY-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₃
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.17254462 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 250691-57-7
• 7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione
• CHEMBL328722
• KDNPHTQAHFLSCY-UHFFFAOYSA-
• AKOS032962531
• FS-9477
• 1,2-Naphthalenedione, 7-methyl-3-(1-methylethyl)-8-(4-methyl-3-oxopentyl)-
• InChI=1/C20H24O3/c1-11(2)16-10-14-7-6-13(5)15(8-9-17(21)12(3)4)18(14)20(23)19(16)22/h6-7,10-12H,8-9H2,1-5H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8245	82.45%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7967	79.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8996	89.96%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7856	78.56%
P-glycoprotein inhibitior	-	0.8052	80.52%
P-glycoprotein substrate	-	0.8009	80.09%
CYP3A4 substrate	-	0.5130	51.30%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8345	83.45%
CYP3A4 inhibition	-	0.7465	74.65%
CYP2C9 inhibition	+	0.8052	80.52%
CYP2C19 inhibition	+	0.7206	72.06%
CYP2D6 inhibition	-	0.7673	76.73%
CYP1A2 inhibition	+	0.7691	76.91%
CYP2C8 inhibition	-	0.8561	85.61%
CYP inhibitory promiscuity	+	0.7277	72.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9318	93.18%
Carcinogenicity (trinary)	Non-required	0.6169	61.69%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9389	93.89%
Skin irritation	-	0.5948	59.48%
Skin corrosion	-	0.9353	93.53%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6759	67.59%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5396	53.96%
skin sensitisation	+	0.6918	69.18%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6781	67.81%
Acute Oral Toxicity (c)	III	0.6373	63.73%
Estrogen receptor binding	+	0.6455	64.55%
Androgen receptor binding	+	0.5672	56.72%
Thyroid receptor binding	-	0.6418	64.18%
Glucocorticoid receptor binding	+	0.6566	65.66%
Aromatase binding	-	0.5266	52.66%
PPAR gamma	+	0.6446	64.46%
Honey bee toxicity	-	0.9201	92.01%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9810	98.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.71%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.04%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.34%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.03%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.68%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.89%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.77%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.54%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.27%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.23%	100.00%

Plants that contains it

• Salvia syriaca
• Taiwania cryptomerioides

Cross-Links

• PubChem: 11771368
• LOTUS: LTS0156696
• wikiData: Q105139246