Elisabatin B

Details

• Internal ID: c21f862b-273b-49a3-ab54-4bc579bd437b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids
• IUPAC Name: 2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)phenalen-1-one
• InChI: InChI=1S/C20H20O2/c1-10(2)8-14-9-12(4)15-7-6-11(3)16-18(15)17(14)13(5)19(21)20(16)22/h6-9,21H,1-5H3
• InChI Key: QPEDAMHNYYMCLK-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₂
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.37
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 1H-Phenalen-1-one, 2-hydroxy-3,6,9-trimethyl-4-(2-methyl-1-propenyl)-
• DTXSID90442879
• NSC734921
• NSC-734921

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8150	81.50%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8143	81.43%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.9081	90.81%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5489	54.89%
P-glycoprotein inhibitior	-	0.8741	87.41%
P-glycoprotein substrate	-	0.7631	76.31%
CYP3A4 substrate	-	0.5255	52.55%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8608	86.08%
CYP3A4 inhibition	-	0.7687	76.87%
CYP2C9 inhibition	+	0.6483	64.83%
CYP2C19 inhibition	+	0.7663	76.63%
CYP2D6 inhibition	-	0.6187	61.87%
CYP1A2 inhibition	+	0.8890	88.90%
CYP2C8 inhibition	-	0.7498	74.98%
CYP inhibitory promiscuity	+	0.7964	79.64%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5760	57.60%
Eye corrosion	-	0.9929	99.29%
Eye irritation	+	0.8002	80.02%
Skin irritation	-	0.6447	64.47%
Skin corrosion	-	0.9771	97.71%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4912	49.12%
Micronuclear	-	0.5823	58.23%
Hepatotoxicity	+	0.5681	56.81%
skin sensitisation	+	0.7780	77.80%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5068	50.68%
Acute Oral Toxicity (c)	III	0.7577	75.77%
Estrogen receptor binding	+	0.7978	79.78%
Androgen receptor binding	+	0.6061	60.61%
Thyroid receptor binding	+	0.6289	62.89%
Glucocorticoid receptor binding	+	0.8851	88.51%
Aromatase binding	+	0.5553	55.53%
PPAR gamma	+	0.7033	70.33%
Honey bee toxicity	-	0.9044	90.44%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9912	99.12%

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	98.15%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.22%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.30%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.17%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.68%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.89%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	90.20%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.58%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.23%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10637400
• LOTUS: LTS0067805
• wikiData: Q82260447