7''-O-Methylsciadopitysin

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	abdd1037-611e-4558-9bc5-51d9016c815b
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name	5-hydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical)	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC
SMILES (Isomeric)	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC
InChI	InChI=1S/C34H26O10/c1-39-19-8-5-17(6-9-19)27-15-24(37)33-25(38)16-29(42-4)31(34(33)44-27)21-11-18(7-10-26(21)41-3)28-14-23(36)32-22(35)12-20(40-2)13-30(32)43-28/h5-16,35,38H,1-4H3
InChI Key	VXQYICLHHMETFH-UHFFFAOYSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₄H₂₆O₁₀
Molecular Weight	594.60 g/mol
Exact Mass	594.15259702 g/mol
Topological Polar Surface Area (TPSA)	130.00 Å²
XlogP	6.30
Atomic LogP (AlogP)	6.35
H-Bond Acceptor	10
H-Bond Donor	2
Rotatable Bonds	7

Synonyms

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3778-25-4

W 13

22783-08-0

4H-1-Benzopyran-4-one, 5-hydroxy-8-(5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-, (+)-

Amentoflavone 7,4',7'',4'''-tetramethyl ether

(+)-5-Hydroxy-8-(5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one

5-hydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

SCHEMBL22459584

DTXSID20945464

VXQYICLHHMETFH-UHFFFAOYSA-N

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	+	0.9657	96.57%
Caco-2	-	0.7737	77.37%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8810	88.10%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	-	0.5298	52.98%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9403	94.03%
P-glycoprotein inhibitior	+	0.9245	92.45%
P-glycoprotein substrate	-	0.6506	65.06%
CYP3A4 substrate	+	0.6236	62.36%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	-	0.8272	82.72%
CYP2C9 inhibition	-	0.6322	63.22%
CYP2C19 inhibition	-	0.6817	68.17%
CYP2D6 inhibition	-	0.8618	86.18%
CYP1A2 inhibition	+	0.6337	63.37%
CYP2C8 inhibition	+	0.8612	86.12%
CYP inhibitory promiscuity	+	0.5096	50.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5571	55.71%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.8783	87.83%
Skin irritation	-	0.7763	77.63%
Skin corrosion	-	0.9710	97.10%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7585	75.85%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.9631	96.31%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4683	46.83%
Acute Oral Toxicity (c)	III	0.5395	53.95%
Estrogen receptor binding	+	0.8968	89.68%
Androgen receptor binding	+	0.9342	93.42%
Thyroid receptor binding	+	0.6403	64.03%
Glucocorticoid receptor binding	+	0.8694	86.94%
Aromatase binding	+	0.5563	55.63%
PPAR gamma	+	0.7242	72.42%
Honey bee toxicity	-	0.7874	78.74%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5649	56.49%
Fish aquatic toxicity	+	0.9309	93.09%

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
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.80%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	97.24%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.94%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.25%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.17%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.06%	98.95%
CHEMBL3194	P02766	Transthyretin	94.34%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.62%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.35%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	92.15%	93.31%
CHEMBL4208	P20618	Proteasome component C5	90.52%	90.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.51%	83.57%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.34%	96.21%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.14%	95.78%
CHEMBL242	Q92731	Estrogen receptor beta	88.13%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.77%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.73%	86.92%
CHEMBL5747	Q92793	CREB-binding protein	86.52%	95.12%
CHEMBL1951	P21397	Monoamine oxidase A	85.94%	91.49%
CHEMBL308	P06493	Cyclin-dependent kinase 1	84.00%	91.73%
CHEMBL2535	P11166	Glucose transporter	83.45%	98.75%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.99%	97.28%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.83%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.82%	90.71%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	82.75%	89.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.48%	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.

Breonia chinensis

Campylotropis hirtella

Dacrydium cupressinum

Dendrobium loddigesii

Distephanus angulifolius

Equisetum hyemale

Eucalyptus apodophylla

Glycosmis macrophylla