Flavotorresin

Details

• Internal ID: 5b82a0b2-57a2-4f97-abd5-9ce02f21b8de
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5,7-dihydroxy-2-(1-hydroxy-4,4-dimethoxycyclohexyl)chromen-4-one
• SMILES (Canonical): COC1(CCC(CC1)(C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC
• SMILES (Isomeric): COC1(CCC(CC1)(C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC
• InChI: InChI=1S/C17H20O7/c1-22-17(23-2)5-3-16(21,4-6-17)14-9-12(20)15-11(19)7-10(18)8-13(15)24-14/h7-9,18-19,21H,3-6H2,1-2H3
• InChI Key: ZCBYBXRTTQDNBP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₇
• Molecular Weight: 336.30 g/mol
• Exact Mass: 336.12090297 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• SCHEMBL1221127

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9613	96.13%
Caco-2	+	0.6734	67.34%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7232	72.32%
OATP2B1 inhibitior	-	0.5718	57.18%
OATP1B1 inhibitior	+	0.9254	92.54%
OATP1B3 inhibitior	+	0.8776	87.76%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7239	72.39%
P-glycoprotein inhibitior	-	0.8150	81.50%
P-glycoprotein substrate	-	0.7908	79.08%
CYP3A4 substrate	+	0.5776	57.76%
CYP2C9 substrate	-	0.5852	58.52%
CYP2D6 substrate	-	0.8391	83.91%
CYP3A4 inhibition	-	0.6846	68.46%
CYP2C9 inhibition	-	0.8932	89.32%
CYP2C19 inhibition	-	0.8773	87.73%
CYP2D6 inhibition	-	0.9065	90.65%
CYP1A2 inhibition	-	0.7775	77.75%
CYP2C8 inhibition	+	0.4724	47.24%
CYP inhibitory promiscuity	-	0.9365	93.65%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6670	66.70%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.5626	56.26%
Skin irritation	-	0.7565	75.65%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6519	65.19%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8992	89.92%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4842	48.42%
Estrogen receptor binding	+	0.8726	87.26%
Androgen receptor binding	+	0.8020	80.20%
Thyroid receptor binding	+	0.6923	69.23%
Glucocorticoid receptor binding	+	0.8375	83.75%
Aromatase binding	+	0.7767	77.67%
PPAR gamma	+	0.8341	83.41%
Honey bee toxicity	-	0.8047	80.47%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9134	91.34%

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	99.25%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.32%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.85%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.66%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.10%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.70%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.84%	89.00%
CHEMBL4208	P20618	Proteasome component C5	87.44%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.75%	91.49%
CHEMBL3194	P02766	Transthyretin	86.27%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.21%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.98%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.47%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.29%	94.42%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.23%	93.65%

Plants that contains it

• Daphne oleoides
• Macrothelypteris torresiana

Cross-Links

• PubChem: 16655220
• NPASS: NPC205089
• LOTUS: LTS0123740
• wikiData: Q105370970