Nataloe-emodin

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	87896e06-8eac-4364-ab3e-32c5cd828562
Taxonomy	Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name	1,2,8-trihydroxy-6-methylanthracene-9,10-dione
SMILES (Canonical)	CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)O
SMILES (Isomeric)	CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)O
InChI	InChI=1S/C15H10O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h2-5,16-17,19H,1H3
InChI Key	WLOSKKPZIOUGFB-UHFFFAOYSA-N
Popularity	5 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₁₀O₅
Molecular Weight	270.24 g/mol
Exact Mass	270.05282342 g/mol
Topological Polar Surface Area (TPSA)	94.80 Å²
XlogP	2.70
Atomic LogP (AlogP)	1.89
H-Bond Acceptor	5
H-Bond Donor	3
Rotatable Bonds	0

Synonyms

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1,2,8-trihydroxy-6-methylanthraquinone

478-46-6

nataloe emodin

1,2,8-trihydroxy-6-methylanthracene-9,10-dione

CHEMBL255703

CHEBI:152054

1,2,8-trihydroxy-6-methyl-9,10-anthraquinone

1,2,8-trihydroxy-6-methylanthra-9,10-quinone

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	+	0.9806	98.06%
Caco-2	+	0.6213	62.13%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8312	83.12%
OATP2B1 inhibitior	-	0.6962	69.62%
OATP1B1 inhibitior	+	0.9370	93.70%
OATP1B3 inhibitior	+	0.9654	96.54%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8671	86.71%
P-glycoprotein inhibitior	-	0.9389	93.89%
P-glycoprotein substrate	-	0.9550	95.50%
CYP3A4 substrate	-	0.5751	57.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8352	83.52%
CYP3A4 inhibition	-	0.9114	91.14%
CYP2C9 inhibition	+	0.6307	63.07%
CYP2C19 inhibition	-	0.9144	91.44%
CYP2D6 inhibition	-	0.8781	87.81%
CYP1A2 inhibition	+	0.9087	90.87%
CYP2C8 inhibition	-	0.8944	89.44%
CYP inhibitory promiscuity	-	0.8441	84.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8575	85.75%
Carcinogenicity (trinary)	Warning	0.4989	49.89%
Eye corrosion	-	0.9887	98.87%
Eye irritation	+	0.9007	90.07%
Skin irritation	+	0.7028	70.28%
Skin corrosion	-	0.7698	76.98%
Ames mutagenesis	+	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7796	77.96%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.8555	85.55%
skin sensitisation	-	0.6595	65.95%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6072	60.72%
Acute Oral Toxicity (c)	III	0.6158	61.58%
Estrogen receptor binding	+	0.8303	83.03%
Androgen receptor binding	+	0.7629	76.29%
Thyroid receptor binding	-	0.6812	68.12%
Glucocorticoid receptor binding	+	0.9111	91.11%
Aromatase binding	+	0.6795	67.95%
PPAR gamma	-	0.4866	48.66%
Honey bee toxicity	-	0.9563	95.63%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9868	98.68%

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
CHEMBL1951	P21397	Monoamine oxidase A	99.59%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.81%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.66%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.41%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.61%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.17%	99.15%
CHEMBL4208	P20618	Proteasome component C5	88.87%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.07%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	87.73%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.74%	90.71%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.46%	96.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.88%	94.00%

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.