2,2'',3,3''-Tetrahydrohinokiflavone

Details

• Internal ID: 29ee64d4-388f-4c50-86e7-ffd79cff1914
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones
• IUPAC Name: 6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
• SMILES (Canonical): C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4=C(C5=C(C=C4O)OC(CC5=O)C6=CC=C(C=C6)O)O
• SMILES (Isomeric): C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4=C(C5=C(C=C4O)OC(CC5=O)C6=CC=C(C=C6)O)O
• InChI: InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-10,13,23-24,31-33,36-37H,11-12H2
• InChI Key: HTBWACDSWNWBGQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₂O₁₀
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.12129689 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.42
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7917	79.17%
Caco-2	-	0.8943	89.43%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6522	65.22%
OATP2B1 inhibitior	-	0.5677	56.77%
OATP1B1 inhibitior	+	0.9012	90.12%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7576	75.76%
P-glycoprotein inhibitior	+	0.7928	79.28%
P-glycoprotein substrate	-	0.9294	92.94%
CYP3A4 substrate	+	0.5902	59.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7585	75.85%
CYP3A4 inhibition	+	0.5504	55.04%
CYP2C9 inhibition	+	0.8617	86.17%
CYP2C19 inhibition	+	0.6015	60.15%
CYP2D6 inhibition	-	0.7616	76.16%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.6488	64.88%
CYP inhibitory promiscuity	+	0.5107	51.07%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6292	62.92%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.8340	83.40%
Skin irritation	-	0.6568	65.68%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5811	58.11%
Micronuclear	+	0.8459	84.59%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8885	88.85%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6895	68.95%
Acute Oral Toxicity (c)	III	0.3415	34.15%
Estrogen receptor binding	+	0.8130	81.30%
Androgen receptor binding	+	0.7886	78.86%
Thyroid receptor binding	+	0.5992	59.92%
Glucocorticoid receptor binding	+	0.7522	75.22%
Aromatase binding	-	0.4832	48.32%
PPAR gamma	+	0.7111	71.11%
Honey bee toxicity	-	0.7416	74.16%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5550	55.50%
Fish aquatic toxicity	+	0.8536	85.36%

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	99.42%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	97.09%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.41%	97.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	92.42%	96.12%
CHEMBL4208	P20618	Proteasome component C5	92.06%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.52%	94.00%
CHEMBL3194	P02766	Transthyretin	91.52%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.10%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.10%	94.45%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	89.92%	92.68%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.89%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.46%	89.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.63%	95.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.24%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.36%	99.17%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	84.95%	83.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.90%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.76%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.55%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.87%	93.40%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.85%	94.80%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.77%	95.89%

Plants that contains it

• Cycas beddomei

Cross-Links

• PubChem: 101938918
• NPASS: NPC80551