Dihydromorin

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	32406851-316c-433b-a362-0352d2189256
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones > Flavanonols
IUPAC Name	(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
SMILES (Canonical)	C1=CC(=C(C=C1O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O
SMILES (Isomeric)	C1=CC(=C(C=C1O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O
InChI	InChI=1S/C15H12O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,14-19,21H/t14-,15+/m0/s1
InChI Key	QIWOFDHUQPJCJF-LSDHHAIUSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₁₂O₇
Molecular Weight	304.25 g/mol
Exact Mass	304.05830272 g/mol
Topological Polar Surface Area (TPSA)	127.00 Å²
XlogP	1.50
Atomic LogP (AlogP)	1.19
H-Bond Acceptor	7
H-Bond Donor	5
Rotatable Bonds	1

Synonyms

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18422-83-8

(2R,3R)-2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one

(+)-Dihydromorin

Dihydromorin, (+)-

BHC9FB8RFH

(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

Flavanone, 2',3,4',5,7-pentahydroxy-

(2R,3R)-2-(2,4-Dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one

4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, (2R-trans)-

UNII-BHC9FB8RFH

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	+	0.9499	94.99%
Caco-2	-	0.9494	94.94%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6122	61.22%
OATP2B1 inhibitior	-	0.6706	67.06%
OATP1B1 inhibitior	+	0.9133	91.33%
OATP1B3 inhibitior	-	0.5697	56.97%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8764	87.64%
P-glycoprotein inhibitior	-	0.8766	87.66%
P-glycoprotein substrate	-	0.8967	89.67%
CYP3A4 substrate	+	0.5211	52.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7873	78.73%
CYP3A4 inhibition	+	0.7241	72.41%
CYP2C9 inhibition	+	0.8948	89.48%
CYP2C19 inhibition	+	0.6434	64.34%
CYP2D6 inhibition	-	0.9083	90.83%
CYP1A2 inhibition	+	0.9108	91.08%
CYP2C8 inhibition	-	0.6932	69.32%
CYP inhibitory promiscuity	+	0.7652	76.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6985	69.85%
Eye corrosion	-	0.9903	99.03%
Eye irritation	+	0.9665	96.65%
Skin irritation	+	0.6294	62.94%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8060	80.60%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7817	78.17%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5594	55.94%
Acute Oral Toxicity (c)	II	0.6238	62.38%
Estrogen receptor binding	+	0.5664	56.64%
Androgen receptor binding	+	0.6334	63.34%
Thyroid receptor binding	+	0.7007	70.07%
Glucocorticoid receptor binding	+	0.8313	83.13%
Aromatase binding	+	0.5970	59.70%
PPAR gamma	+	0.7039	70.39%
Honey bee toxicity	-	0.8946	89.46%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8967	89.67%

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	95.02%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.21%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.54%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.95%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.33%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.48%	93.99%
CHEMBL1929	P47989	Xanthine dehydrogenase	89.46%	96.12%
CHEMBL3401	O75469	Pregnane X receptor	88.26%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.05%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.14%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.67%	99.15%
CHEMBL4530	P00488	Coagulation factor XIII	83.96%	96.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.09%	93.40%

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.

Broussonetia papyrifera

Canthium berberidifolium