Bambamalone D

Details

• Internal ID: 062ad243-175d-4e89-969e-479400b6a967
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-hydroxy-7-methoxy-6-methyl-5,8-dioxo-4-propan-2-ylnaphthalene-1-carboxylic acid
• SMILES (Canonical): CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2C(=O)O)O)C(C)C)OC
• SMILES (Isomeric): CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2C(=O)O)O)C(C)C)OC
• InChI: InChI=1S/C16H16O6/c1-6(2)8-5-9(17)11(16(20)21)12-10(8)13(18)7(3)15(22-4)14(12)19/h5-6,17H,1-4H3,(H,20,21)
• InChI Key: AEQWZEXCJNIZCE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₆
• Molecular Weight: 304.29 g/mol
• Exact Mass: 304.09468823 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9860	98.60%
Caco-2	+	0.5885	58.85%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6722	67.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9320	93.20%
OATP1B3 inhibitior	+	0.8301	83.01%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9347	93.47%
P-glycoprotein inhibitior	-	0.8526	85.26%
P-glycoprotein substrate	-	0.9177	91.77%
CYP3A4 substrate	-	0.5652	56.52%
CYP2C9 substrate	-	0.6157	61.57%
CYP2D6 substrate	-	0.9019	90.19%
CYP3A4 inhibition	-	0.7607	76.07%
CYP2C9 inhibition	+	0.7013	70.13%
CYP2C19 inhibition	-	0.5215	52.15%
CYP2D6 inhibition	-	0.7872	78.72%
CYP1A2 inhibition	+	0.5641	56.41%
CYP2C8 inhibition	-	0.8573	85.73%
CYP inhibitory promiscuity	+	0.6251	62.51%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9215	92.15%
Carcinogenicity (trinary)	Non-required	0.5140	51.40%
Eye corrosion	-	0.9876	98.76%
Eye irritation	+	0.7099	70.99%
Skin irritation	-	0.6926	69.26%
Skin corrosion	-	0.9585	95.85%
Ames mutagenesis	-	0.7737	77.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7291	72.91%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5558	55.58%
skin sensitisation	-	0.7107	71.07%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5817	58.17%
Acute Oral Toxicity (c)	III	0.4673	46.73%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5974	59.74%
Thyroid receptor binding	-	0.6300	63.00%
Glucocorticoid receptor binding	-	0.6650	66.50%
Aromatase binding	-	0.6225	62.25%
PPAR gamma	-	0.5675	56.75%
Honey bee toxicity	-	0.9053	90.53%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9938	99.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.64%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.00%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.51%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.36%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.13%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	88.18%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.96%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.65%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.33%	93.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.00%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.73%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.19%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.76%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.54%	89.00%
CHEMBL2535	P11166	Glucose transporter	80.32%	98.75%

Plants that contains it

• Bombax ceiba

Cross-Links

• PubChem: 23642718
• LOTUS: LTS0228569
• wikiData: Q104910454