Sahandinone

Details

• Internal ID: e8b459ba-efc9-4c90-89dc-59fb3d54b3e5
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 6-methyl-5-(4-methylpent-3-enyl)-2-propan-2-ylnaphthalene-1,4-dione
• SMILES (Canonical): CC1=C(C2=C(C=C1)C(=O)C(=CC2=O)C(C)C)CCC=C(C)C
• SMILES (Isomeric): CC1=C(C2=C(C=C1)C(=O)C(=CC2=O)C(C)C)CCC=C(C)C
• InChI: InChI=1S/C20H24O2/c1-12(2)7-6-8-15-14(5)9-10-16-19(15)18(21)11-17(13(3)4)20(16)22/h7,9-11,13H,6,8H2,1-5H3
• InChI Key: HDPJWDKSOMAYFT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₂
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.177630004 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.86
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• CHEMBL1813351

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8453	84.53%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7624	76.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9042	90.42%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7191	71.91%
P-glycoprotein inhibitior	-	0.6341	63.41%
P-glycoprotein substrate	-	0.7505	75.05%
CYP3A4 substrate	+	0.5243	52.43%
CYP2C9 substrate	-	0.7627	76.27%
CYP2D6 substrate	-	0.8409	84.09%
CYP3A4 inhibition	-	0.8801	88.01%
CYP2C9 inhibition	+	0.8698	86.98%
CYP2C19 inhibition	+	0.8684	86.84%
CYP2D6 inhibition	-	0.7471	74.71%
CYP1A2 inhibition	+	0.8989	89.89%
CYP2C8 inhibition	-	0.9060	90.60%
CYP inhibitory promiscuity	+	0.8561	85.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9110	91.10%
Carcinogenicity (trinary)	Non-required	0.5850	58.50%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8922	89.22%
Skin irritation	-	0.5874	58.74%
Skin corrosion	-	0.9279	92.79%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6770	67.70%
Micronuclear	-	0.8941	89.41%
Hepatotoxicity	+	0.6177	61.77%
skin sensitisation	+	0.8226	82.26%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5155	51.55%
Acute Oral Toxicity (c)	III	0.5832	58.32%
Estrogen receptor binding	+	0.7183	71.83%
Androgen receptor binding	+	0.5221	52.21%
Thyroid receptor binding	+	0.5914	59.14%
Glucocorticoid receptor binding	+	0.7709	77.09%
Aromatase binding	+	0.5226	52.26%
PPAR gamma	+	0.7998	79.98%
Honey bee toxicity	-	0.8798	87.98%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9904	99.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.17%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.12%	85.94%
CHEMBL3401	O75469	Pregnane X receptor	91.94%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.63%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.59%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.11%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.93%	89.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.98%	96.67%
CHEMBL1937	Q92769	Histone deacetylase 2	85.95%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.48%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.41%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.51%	86.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.23%	96.90%

Plants that contains it

• Salvia sahendica

Cross-Links

• PubChem: 56666274
• LOTUS: LTS0119079
• wikiData: Q105026474