Hinokiflavone

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	c101d6d9-c8d9-4cb2-9dd2-75bcd1e3e5a3
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavones
IUPAC Name	6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES (Canonical)	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
SMILES (Isomeric)	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
InChI	InChI=1S/C30H18O10/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/h1-13,31-33,36-37H
InChI Key	WTDHMFBJQJSTMH-UHFFFAOYSA-N
Popularity	122 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₁₈O₁₀
Molecular Weight	538.50 g/mol
Exact Mass	538.08999677 g/mol
Topological Polar Surface Area (TPSA)	163.00 Å²
XlogP	4.40
Atomic LogP (AlogP)	5.55
H-Bond Acceptor	10
H-Bond Donor	5
Rotatable Bonds	4

Synonyms

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19202-36-9

4',6''-O-Biapigenin

GFF5VYC4NB

6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

CHEBI:5721

EINECS 242-877-4

4H-1-Benzopyran-4-one, 6-(4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-

4H-1-benzopyran-4-one, 6-[4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-

6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

6-[4-(5,7-dihydroxy-4-oxo-chromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8926	89.26%
Caco-2	-	0.8998	89.98%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6583	65.83%
OATP2B1 inhibitior	+	0.5796	57.96%
OATP1B1 inhibitior	+	0.8759	87.59%
OATP1B3 inhibitior	+	0.8553	85.53%
MATE1 inhibitior	+	0.6800	68.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6383	63.83%
P-glycoprotein inhibitior	+	0.7461	74.61%
P-glycoprotein substrate	-	0.8972	89.72%
CYP3A4 substrate	+	0.6006	60.06%
CYP2C9 substrate	-	0.6218	62.18%
CYP2D6 substrate	-	0.8508	85.08%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	+	0.8318	83.18%
CYP2C19 inhibition	+	0.6307	63.07%
CYP2D6 inhibition	-	0.9004	90.04%
CYP1A2 inhibition	+	0.6264	62.64%
CYP2C8 inhibition	+	0.8986	89.86%
CYP inhibitory promiscuity	+	0.5994	59.94%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6849	68.49%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.7831	78.31%
Skin irritation	-	0.5751	57.51%
Skin corrosion	-	0.9492	94.92%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6684	66.84%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8792	87.92%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6442	64.42%
Acute Oral Toxicity (c)	II	0.4709	47.09%
Estrogen receptor binding	+	0.8349	83.49%
Androgen receptor binding	+	0.9371	93.71%
Thyroid receptor binding	+	0.6135	61.35%
Glucocorticoid receptor binding	+	0.7996	79.96%
Aromatase binding	+	0.5828	58.28%
PPAR gamma	+	0.8062	80.62%
Honey bee toxicity	-	0.7032	70.32%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5450	54.50%
Fish aquatic toxicity	+	0.9181	91.81%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.34%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	98.30%	99.15%
CHEMBL3194	P02766	Transthyretin	97.63%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.28%	94.00%
CHEMBL242	Q92731	Estrogen receptor beta	95.11%	98.35%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.77%	83.57%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.82%	89.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	91.79%	96.12%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	90.93%	95.78%
CHEMBL2581	P07339	Cathepsin D	89.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.51%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.18%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.03%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.69%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.57%	94.45%
CHEMBL4208	P20618	Proteasome component C5	84.34%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.78%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.21%	95.64%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.84%	93.65%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	81.59%	89.23%
CHEMBL2039	P27338	Monoamine oxidase B	81.08%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	80.59%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	80.48%	91.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.21%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.00%	99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Calocedrus decurrens

Chamaecyparis formosensis

Cupressus nootkatensis

Cupressus sempervirens

Cycas revoluta

Garcinia multiflora

Hippobromus pauciflorus

Isophysis tasmanica

Juniperus communis

Juniperus indica

Juniperus sabina var. sabina

Juniperus seravschanica