Phaseoloidin

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	07b6705f-514c-4ff8-aa8b-1f80091ba7d8
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name	2-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
SMILES (Canonical)	C1=CC(=C(C=C1O)CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
SMILES (Isomeric)	C1=CC(=C(C=C1O)CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI	InChI=1S/C14H18O9/c15-5-9-11(19)12(20)13(21)14(23-9)22-8-2-1-7(16)3-6(8)4-10(17)18/h1-3,9,11-16,19-21H,4-5H2,(H,17,18)/t9-,11-,12+,13-,14-/m1/s1
InChI Key	MVFYXXNAFZRZAM-RGCYKPLRSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₄H₁₈O₉
Molecular Weight	330.29 g/mol
Exact Mass	330.09508215 g/mol
Topological Polar Surface Area (TPSA)	157.00 Å²
XlogP	-1.20
Atomic LogP (AlogP)	-1.80
H-Bond Acceptor	8
H-Bond Donor	6
Rotatable Bonds	5

Synonyms

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118555-82-1

2-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid

CHEMBL2235399

DTXSID701347824

HY-N7400

s3240

AKOS040758809

AC-31927

MS-24951

CS-0119432

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	-	0.6561	65.61%
Caco-2	-	0.8691	86.91%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5790	57.90%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9074	90.74%
OATP1B3 inhibitior	+	0.8989	89.89%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9286	92.86%
P-glycoprotein inhibitior	-	0.9306	93.06%
P-glycoprotein substrate	-	0.9485	94.85%
CYP3A4 substrate	-	0.5397	53.97%
CYP2C9 substrate	-	0.7987	79.87%
CYP2D6 substrate	-	0.8587	85.87%
CYP3A4 inhibition	-	0.8954	89.54%
CYP2C9 inhibition	-	0.9358	93.58%
CYP2C19 inhibition	-	0.9634	96.34%
CYP2D6 inhibition	-	0.9290	92.90%
CYP1A2 inhibition	-	0.9521	95.21%
CYP2C8 inhibition	+	0.4714	47.14%
CYP inhibitory promiscuity	-	0.8706	87.06%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7485	74.85%
Eye corrosion	-	0.9939	99.39%
Eye irritation	-	0.7995	79.95%
Skin irritation	-	0.7849	78.49%
Skin corrosion	-	0.9666	96.66%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6427	64.27%
Micronuclear	-	0.5149	51.49%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.7783	77.83%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7543	75.43%
Acute Oral Toxicity (c)	III	0.6965	69.65%
Estrogen receptor binding	-	0.6114	61.14%
Androgen receptor binding	-	0.6619	66.19%
Thyroid receptor binding	-	0.6786	67.86%
Glucocorticoid receptor binding	-	0.5317	53.17%
Aromatase binding	-	0.6488	64.88%
PPAR gamma	+	0.5817	58.17%
Honey bee toxicity	-	0.8382	83.82%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8404	84.04%
Fish aquatic toxicity	-	0.4616	46.16%

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	96.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.33%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.85%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.81%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.47%	95.89%
CHEMBL3194	P02766	Transthyretin	87.27%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.44%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.06%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.20%	89.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.78%	83.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.61%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	80.68%	90.20%

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.

Elephantopus hirtiflorus

Entada phaseoloides

Entada rheedii

Euphorbia amygdaloides

Gmelina asiatica