Oxoflavidin

Details

• Internal ID: 34b84f91-ba99-4c21-9637-888607583eac
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: 6,13-dihydroxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-3-one
• InChI: InChI=1S/C15H10O4/c16-9-3-7-1-2-8-4-10(17)6-12-14(8)13(7)11(5-9)15(18)19-12/h3-6,16-17H,1-2H2
• InChI Key: XMSDWEFZWTUPIT-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₄
• Molecular Weight: 254.24 g/mol
• Exact Mass: 254.05790880 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8998	89.98%
Caco-2	-	0.5766	57.66%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6996	69.96%
OATP2B1 inhibitior	-	0.6963	69.63%
OATP1B1 inhibitior	+	0.9045	90.45%
OATP1B3 inhibitior	+	0.9829	98.29%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6149	61.49%
P-glycoprotein inhibitior	-	0.9067	90.67%
P-glycoprotein substrate	-	0.9311	93.11%
CYP3A4 substrate	-	0.5422	54.22%
CYP2C9 substrate	-	0.6321	63.21%
CYP2D6 substrate	-	0.8031	80.31%
CYP3A4 inhibition	+	0.5128	51.28%
CYP2C9 inhibition	+	0.5897	58.97%
CYP2C19 inhibition	-	0.5956	59.56%
CYP2D6 inhibition	-	0.8939	89.39%
CYP1A2 inhibition	+	0.7486	74.86%
CYP2C8 inhibition	-	0.8020	80.20%
CYP inhibitory promiscuity	-	0.8122	81.22%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5166	51.66%
Eye corrosion	-	0.9755	97.55%
Eye irritation	+	0.9541	95.41%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9678	96.78%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6994	69.94%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8664	86.64%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6844	68.44%
Acute Oral Toxicity (c)	III	0.4717	47.17%
Estrogen receptor binding	+	0.6448	64.48%
Androgen receptor binding	+	0.8152	81.52%
Thyroid receptor binding	-	0.6066	60.66%
Glucocorticoid receptor binding	+	0.8941	89.41%
Aromatase binding	+	0.7956	79.56%
PPAR gamma	+	0.8851	88.51%
Honey bee toxicity	-	0.9262	92.62%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8298	82.98%

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	99.24%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.53%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.18%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.45%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.65%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.14%	94.00%
CHEMBL2581	P07339	Cathepsin D	85.86%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.53%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.97%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.29%	86.33%
CHEMBL217	P14416	Dopamine D2 receptor	81.10%	95.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.68%	99.23%

Plants that contains it

• Coelogyne stricta

Cross-Links

• PubChem: 101326866
• LOTUS: LTS0031310
• wikiData: Q105331400