Fusidienol B

Details

• Internal ID: b7d5364b-8e4b-4259-b190-5bb2a9d5f837
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: methyl 7-hydroxy-3-methyl-6-oxooxepino[2,3-b]chromene-5-carboxylate
• SMILES (Canonical): CC1=COC2=C(C(=C1)C(=O)OC)C(=O)C3=C(C=CC=C3O2)O
• SMILES (Isomeric): CC1=COC2=C(C(=C1)C(=O)OC)C(=O)C3=C(C=CC=C3O2)O
• InChI: InChI=1S/C16H12O6/c1-8-6-9(15(19)20-2)12-14(18)13-10(17)4-3-5-11(13)22-16(12)21-7-8/h3-7,17H,1-2H3
• InChI Key: FAMOKUUPFRSSLA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₆
• Molecular Weight: 300.26 g/mol
• Exact Mass: 300.06338810 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• Fusidienol B
• BDBM50518785

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9837	98.37%
Caco-2	+	0.7865	78.65%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7496	74.96%
OATP2B1 inhibitior	-	0.7201	72.01%
OATP1B1 inhibitior	+	0.8606	86.06%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.5555	55.55%
P-glycoprotein inhibitior	-	0.4338	43.38%
P-glycoprotein substrate	-	0.7782	77.82%
CYP3A4 substrate	+	0.6234	62.34%
CYP2C9 substrate	-	0.5761	57.61%
CYP2D6 substrate	-	0.8848	88.48%
CYP3A4 inhibition	+	0.5053	50.53%
CYP2C9 inhibition	-	0.6210	62.10%
CYP2C19 inhibition	+	0.5887	58.87%
CYP2D6 inhibition	-	0.7839	78.39%
CYP1A2 inhibition	-	0.6678	66.78%
CYP2C8 inhibition	+	0.5931	59.31%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Danger	0.4709	47.09%
Eye corrosion	-	0.9809	98.09%
Eye irritation	+	0.7273	72.73%
Skin irritation	-	0.7082	70.82%
Skin corrosion	-	0.9700	97.00%
Ames mutagenesis	+	0.6572	65.72%
Human Ether-a-go-go-Related Gene inhibition	-	0.7185	71.85%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.8235	82.35%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6301	63.01%
Acute Oral Toxicity (c)	II	0.6985	69.85%
Estrogen receptor binding	+	0.7977	79.77%
Androgen receptor binding	+	0.7064	70.64%
Thyroid receptor binding	-	0.5324	53.24%
Glucocorticoid receptor binding	+	0.7918	79.18%
Aromatase binding	+	0.6587	65.87%
PPAR gamma	+	0.7507	75.07%
Honey bee toxicity	-	0.9445	94.45%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9766	97.66%

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	96.38%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.71%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.35%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.02%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.81%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.77%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.40%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.61%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.71%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.90%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	85.03%	91.49%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.92%	95.50%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.00%	85.30%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.45%	81.11%
CHEMBL2535	P11166	Glucose transporter	80.11%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720772
• LOTUS: LTS0228950
• wikiData: Q104166467