Stahlianthusone

Details

• Internal ID: 188add73-0f2c-49e7-96c2-9607f0eef76b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2,5-dimethyl-8-propan-2-ylnaphthalene-1,4-dione
• InChI: InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(16)7-10(4)15(17)14(11)13/h5-8H,1-4H3
• InChI Key: ZPQRKKKZKXGBCB-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₂
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.115029749 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 87018-26-6
• 1,6-Dimethyl-4-isopropyl-5,8-naphthoquinone
• DTXSID30236077
• 1,4-Naphthalenedione, 2,5-dimethyl-8-(1-methylethyl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7264	72.64%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8388	83.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9745	97.45%
OATP1B3 inhibitior	+	0.9617	96.17%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7507	75.07%
P-glycoprotein inhibitior	-	0.9388	93.88%
P-glycoprotein substrate	-	0.8956	89.56%
CYP3A4 substrate	-	0.6350	63.50%
CYP2C9 substrate	-	0.7739	77.39%
CYP2D6 substrate	-	0.8654	86.54%
CYP3A4 inhibition	-	0.7655	76.55%
CYP2C9 inhibition	+	0.8662	86.62%
CYP2C19 inhibition	+	0.8790	87.90%
CYP2D6 inhibition	+	0.5795	57.95%
CYP1A2 inhibition	+	0.8859	88.59%
CYP2C8 inhibition	-	0.9677	96.77%
CYP inhibitory promiscuity	+	0.8725	87.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8877	88.77%
Carcinogenicity (trinary)	Non-required	0.5441	54.41%
Eye corrosion	-	0.9877	98.77%
Eye irritation	+	0.7495	74.95%
Skin irritation	-	0.6390	63.90%
Skin corrosion	-	0.9628	96.28%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6267	62.67%
Hepatotoxicity	+	0.6055	60.55%
skin sensitisation	+	0.8870	88.70%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.4812	48.12%
Acute Oral Toxicity (c)	II	0.4538	45.38%
Estrogen receptor binding	-	0.5509	55.09%
Androgen receptor binding	+	0.5831	58.31%
Thyroid receptor binding	-	0.6333	63.33%
Glucocorticoid receptor binding	-	0.7791	77.91%
Aromatase binding	-	0.7275	72.75%
PPAR gamma	-	0.8757	87.57%
Honey bee toxicity	-	0.8795	87.95%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9896	98.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.50%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.78%	95.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.38%	85.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.81%	90.71%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.12%	96.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.85%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	84.57%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.87%	93.56%
CHEMBL4581	P52732	Kinesin-like protein 1	82.48%	93.18%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.06%	93.65%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.09%	99.15%

Plants that contains it

• Curcuma parviflora

Cross-Links

• PubChem: 135829
• LOTUS: LTS0012257
• wikiData: Q83117997