Neocarthamin

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	f0e17006-f2e8-47d8-bef3-86766d390900
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name	(2S)-6,7-dihydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES (Canonical)	C1C(OC2=C(C1=O)C(=C(C(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O
SMILES (Isomeric)	C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O
InChI	InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2/t12-,14+,17+,18-,19+,21-/m0/s1
InChI Key	UBFTZAGDGOMJQE-SACPXRHSSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₂O₁₁
Molecular Weight	450.40 g/mol
Exact Mass	450.11621151 g/mol
Topological Polar Surface Area (TPSA)	186.00 Å²
XlogP	-0.30
Atomic LogP (AlogP)	-0.31
H-Bond Acceptor	11
H-Bond Donor	7
Rotatable Bonds	4

Synonyms

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carthamidin 5-O-beta-glucoside

CHEBI:81267

C17675

Q27155208

(2S)-6,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl beta-D-glucopyranoside

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	-	0.5116	51.16%
Caco-2	-	0.9381	93.81%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.9286	92.86%
Subcellular localzation	Mitochondria	0.6068	60.68%
OATP2B1 inhibitior	-	0.5621	56.21%
OATP1B1 inhibitior	+	0.8800	88.00%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7388	73.88%
P-glycoprotein inhibitior	-	0.7477	74.77%
P-glycoprotein substrate	-	0.8765	87.65%
CYP3A4 substrate	+	0.5928	59.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8197	81.97%
CYP3A4 inhibition	-	0.9193	91.93%
CYP2C9 inhibition	-	0.9296	92.96%
CYP2C19 inhibition	-	0.9289	92.89%
CYP2D6 inhibition	-	0.9513	95.13%
CYP1A2 inhibition	-	0.9084	90.84%
CYP2C8 inhibition	+	0.5342	53.42%
CYP inhibitory promiscuity	-	0.7728	77.28%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7144	71.44%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.8552	85.52%
Skin irritation	-	0.8036	80.36%
Skin corrosion	-	0.9691	96.91%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4832	48.32%
Micronuclear	+	0.6533	65.33%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.9122	91.22%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6251	62.51%
Acute Oral Toxicity (c)	III	0.4045	40.45%
Estrogen receptor binding	+	0.7180	71.80%
Androgen receptor binding	+	0.5762	57.62%
Thyroid receptor binding	+	0.5663	56.63%
Glucocorticoid receptor binding	+	0.6024	60.24%
Aromatase binding	+	0.6129	61.29%
PPAR gamma	+	0.7479	74.79%
Honey bee toxicity	-	0.7773	77.73%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6050	60.50%
Fish aquatic toxicity	+	0.8218	82.18%

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	99.75%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.70%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.15%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.48%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.11%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.64%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.24%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.95%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.31%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.03%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.73%	96.21%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.70%	95.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.49%	99.17%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	86.03%	85.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.64%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	85.50%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.57%	86.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.20%	95.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.68%	95.89%
CHEMBL3194	P02766	Transthyretin	81.64%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.04%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.48%	90.00%

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.