7-Methoxydichamanetin

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	b5a740a1-a787-493c-b372-bc97711f9fbe
Taxonomy	Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name	(2S)-5-hydroxy-6,8-bis[(2-hydroxyphenyl)methyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C30H26O6/c1-35-29-21(15-19-11-5-7-13-23(19)31)28(34)27-25(33)17-26(18-9-3-2-4-10-18)36-30(27)22(29)16-20-12-6-8-14-24(20)32/h2-14,26,31-32,34H,15-17H2,1H3/t26-/m0/s1
InChI Key	HUNWUDHAPSHKOD-SANMLTNESA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₂₆O₆
Molecular Weight	482.50 g/mol
Exact Mass	482.17293854 g/mol
Topological Polar Surface Area (TPSA)	96.20 Å²
XlogP	6.20
Atomic LogP (AlogP)	5.70
H-Bond Acceptor	6
H-Bond Donor	3
Rotatable Bonds	6

Synonyms

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RefChem:106305

GlyTouCan:G39492RI

G39492RI

(2S)-5-hydroxy-6,8-bis((2-hydroxyphenyl)methyl)-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one

CHEBI:69682

CHEMBL1835969

Q27138023

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	+	0.9647	96.47%
Caco-2	-	0.6470	64.70%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8790	87.90%
OATP2B1 inhibitior	-	0.5785	57.85%
OATP1B1 inhibitior	+	0.8700	87.00%
OATP1B3 inhibitior	+	0.9605	96.05%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9519	95.19%
P-glycoprotein inhibitior	+	0.8253	82.53%
P-glycoprotein substrate	-	0.8472	84.72%
CYP3A4 substrate	+	0.5662	56.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7429	74.29%
CYP3A4 inhibition	-	0.7493	74.93%
CYP2C9 inhibition	+	0.8325	83.25%
CYP2C19 inhibition	+	0.8698	86.98%
CYP2D6 inhibition	-	0.7633	76.33%
CYP1A2 inhibition	+	0.7490	74.90%
CYP2C8 inhibition	+	0.5616	56.16%
CYP inhibitory promiscuity	+	0.7307	73.07%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.6171	61.71%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8176	81.76%
Skin irritation	-	0.7619	76.19%
Skin corrosion	-	0.9617	96.17%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7576	75.76%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.9351	93.51%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7749	77.49%
Acute Oral Toxicity (c)	I	0.4076	40.76%
Estrogen receptor binding	+	0.8287	82.87%
Androgen receptor binding	+	0.5548	55.48%
Thyroid receptor binding	-	0.5367	53.67%
Glucocorticoid receptor binding	+	0.7693	76.93%
Aromatase binding	-	0.5912	59.12%
PPAR gamma	+	0.7102	71.02%
Honey bee toxicity	-	0.8367	83.67%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9133	91.33%

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%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.06%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.99%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.01%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.17%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.97%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.60%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.49%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.34%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	81.48%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.23%	85.14%

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.

Acanthosyris paulo-alvinii