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Phaseoloidin

Family: Plantae - Mimosaceae
Kingdom: Plantae
Class: Phenolic
- Subclass: Phenolic Glycoside

Canonical Smiles	OC[C@H]1O[C@@H](Oc2ccc(cc2CC(=O)O)O)[C@@H]([C@H]([C@@H]1O)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
InChIKey	MVFYXXNAFZRZAM-RGCYKPLRSA-N
Formula	C₁₄H₁₈O₉
HBA	8
HBD	6
MW	330.29
Rotatable Bonds	5
TPSA	156.91
LogP	-1.8
Number Rings	2
Number Aromatic Rings	1
Heavy Atom Count	23
Formal Charge	0
Fraction CSP3	0.5
Exact Mass	330.1
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Albizia zygia	Mimosaceae	Plantae	1179219

Showing of synonyms

Koagne RR, Annang F, et al. (2020). Cytotoxycity and antiplasmodial activity of phenolic derivatives from Albizia zygia (DC.) J.F. Macbr. (Mimosaceae).. BMC complementary medicine and therapies,2020, 20(1), 8. [View] [PubMed]

Pubchem: 14104237

Cas: 118555-82-1

Nmrshiftdb2: 70049394

Chembl: CHEMBL2235399

CPRiL: 422943

SMILES: c1ccccc1OC2CCCCO2

Level: 1

Mol. Weight: 330.29 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 330.29 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 330.29 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.98
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -5.430
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -1.39

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.570
Plasma Protein Binding: 52.29
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Non-Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 6.490
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -2.210
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.680
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 4.490
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -2.420
Rat (Acute): 1.890
Rat (Chronic Oral): 3.490
Fathead Minnow: 3.750
Respiratory Disease: Safe
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 490.510
Hydration Free Energy: -16.500
Log(D) at pH=7.4: -3.100
Log(P): -1.55
Log S: -1.22
Log(Vapor Pressure): -11.73
Melting Point: 157.57
pKa Acid: 3.35
pKa Basic: 6.35

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.8880
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	3	0.8790
Flavin-dependent monooxygenase	Q93L51	TETX_BACT4	Bacteroides thetaiotaomicron	3	0.8609
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.8422
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.8260
Ras-related protein Ral-B	P11234	RALB_HUMAN	Homo sapiens	3	0.8085
Pantothenate synthetase	P9WIL4	PANC_MYCTO	Mycobacterium tuberculosis	3	0.8054
Mitogen-activated protein kinase 8	P45983	MK08_HUMAN	Homo sapiens	3	0.8030
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.8022
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase	P19992	HSD_STREX	Streptomyces exfoliatus	3	0.7853
Protocatechuate 3,4-dioxygenase beta chain	P00437	PCXB_PSEPU	Pseudomonas putida	3	0.7826
Soluble cytochrome b562	P0ABE7	C562_ECOLX	Escherichia coli	3	0.7796
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	3	0.7783
Purine nucleoside phosphorylase DeoD-type	P0ABP9	DEOD_ECO57	Escherichia coli O157:H7	3	0.7773
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7763
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	3	0.7748
Mitogen-activated protein kinase 8	P45983	MK08_HUMAN	Homo sapiens	3	0.7652
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta	P78356	PI42B_HUMAN	Homo sapiens	4	0.7638
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7590
Protocatechuate 3,4-dioxygenase beta chain	P00437	PCXB_PSEPU	Pseudomonas putida	3	0.7588
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7527
Nuclear receptor subfamily 4immunitygroup A member 1	P22736	NR4A1_HUMAN	Homo sapiens	3	0.7510
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.7474
Lysozyme C II	P11941	LYSC2_ONCMY	Oncorhynchus mykiss	3	0.7460
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase	Q05603	COBT_SALTY	Salmonella typhimurium	2	0.7459
5-methylthioadenosine/S-adenosylhomocysteine deaminase	Q7NZ90	Q7NZ90_CHRVO	Chromobacterium violaceum	3	0.7437
Bifunctional epoxide hydrolase 2	P34913	HYES_HUMAN	Homo sapiens	2	0.7432
Cytochrome P450	Q93H81	Q93H81_STRAX	Streptomyces avermitilis	3	0.7374
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	2	0.7281
cGMP-dependent 3',5'-cyclic phosphodiesterase	O00408	PDE2A_HUMAN	Homo sapiens	3	0.7230
Cyclin-dependent kinase 9	P50750	CDK9_HUMAN	Homo sapiens	3	0.7209
Uncharacterized protein YML079W	Q03629	YMH9_YEAST	Saccharomyces cerevisiae	3	0.7197
Ficolin-2	Q15485	FCN2_HUMAN	Homo sapiens	3	0.7181
GTP 3',8-cyclase	P69848	MOAA_STAA8	Staphylococcus aureus	3	0.7176
Glycogen phosphorylase, liver form	P06737	PYGL_HUMAN	Homo sapiens	3	0.7171
Pancreatic alpha-amylase	P04746	AMYP_HUMAN	Homo sapiens	2	0.7132
Ferrichrome outer membrane transporter/phage receptor	P06971	FHUA_ECOLI	Escherichia coli	3	0.7105
DNA polymerase III subunit epsilon	P03007	DPO3E_ECOLI	Escherichia coli	3	0.7101
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7083
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.7068
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.7039
Calpain-9	O14815	CAN9_HUMAN	Homo sapiens	4	0.7031
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	2	0.7026
CCA-adding enzyme	O28126	CCA_ARCFU	Archaeoglobus fulgidus	2	0.7024

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