Curdepsidone F

Details

• Internal ID: ff3c6e4d-90b3-45cf-83d0-29c314383127
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 3,9-dihydroxy-8-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
• SMILES (Canonical): CC1=CC(=CC2=C1OC3=C(C(=C(C(=C3)O)OC)C)C(=O)O2)O
• SMILES (Isomeric): CC1=CC(=CC2=C1OC3=C(C(=C(C(=C3)O)OC)C)C(=O)O2)O
• InChI: InChI=1S/C16H14O6/c1-7-4-9(17)5-12-14(7)21-11-6-10(18)15(20-3)8(2)13(11)16(19)22-12/h4-6,17-18H,1-3H3
• InChI Key: FZOBNJPAJOYQPF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9593	95.93%
Caco-2	+	0.8402	84.02%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6589	65.89%
OATP2B1 inhibitior	-	0.7198	71.98%
OATP1B1 inhibitior	+	0.8468	84.68%
OATP1B3 inhibitior	-	0.3514	35.14%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6868	68.68%
P-glycoprotein inhibitior	-	0.8423	84.23%
P-glycoprotein substrate	-	0.9565	95.65%
CYP3A4 substrate	+	0.5140	51.40%
CYP2C9 substrate	-	0.5954	59.54%
CYP2D6 substrate	-	0.8437	84.37%
CYP3A4 inhibition	-	0.8220	82.20%
CYP2C9 inhibition	-	0.9568	95.68%
CYP2C19 inhibition	-	0.7873	78.73%
CYP2D6 inhibition	-	0.8824	88.24%
CYP1A2 inhibition	-	0.7233	72.33%
CYP2C8 inhibition	+	0.5061	50.61%
CYP inhibitory promiscuity	-	0.6883	68.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4745	47.45%
Eye corrosion	-	0.9818	98.18%
Eye irritation	+	0.9788	97.88%
Skin irritation	-	0.7190	71.90%
Skin corrosion	-	0.9760	97.60%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4208	42.08%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.9110	91.10%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6022	60.22%
Acute Oral Toxicity (c)	II	0.6249	62.49%
Estrogen receptor binding	+	0.8398	83.98%
Androgen receptor binding	-	0.6212	62.12%
Thyroid receptor binding	+	0.5256	52.56%
Glucocorticoid receptor binding	+	0.7970	79.70%
Aromatase binding	+	0.6854	68.54%
PPAR gamma	+	0.5772	57.72%
Honey bee toxicity	-	0.8754	87.54%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9569	95.69%

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	98.49%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.82%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.61%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	90.14%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.16%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.96%	99.23%
CHEMBL2581	P07339	Cathepsin D	88.85%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.80%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.75%	99.15%
CHEMBL4208	P20618	Proteasome component C5	86.36%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.74%	89.00%
CHEMBL2535	P11166	Glucose transporter	85.27%	98.75%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.96%	82.38%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.84%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682940
• LOTUS: LTS0024068
• wikiData: Q105005066