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Homomangiferin

Family: Plantae - Mimosaceae
Kingdom: Plantae
Class: Xanthone

Canonical Smiles	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O
InChI	InChI=1S/C20H20O11/c1-29-10-4-11-13(15(24)6-2-7(22)8(23)3-9(6)30-11)17(26)14(10)20-19(28)18(27)16(25)12(5-21)31-20/h2-4,12,16,18-23,25-28H,5H2,1H3/t12-,16-,18+,19-,20+/m1/s1
InChIKey	HDPSXKXQSOVYLL-PQSJUMPYSA-N
Formula	C₂₀H₂₀O₁₁
HBA	11
HBD	7
MW	436.37
Rotatable Bonds	3
TPSA	190.28
LogP	-0.41
Number Rings	4
Number Aromatic Rings	3
Heavy Atom Count	31
Formal Charge	0
Fraction CSP3	0.35
Exact Mass	436.1
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Albizia adianthifolia	Leguminosae/Fabaceae	Plantae	992633
2	Albizia adianthifolia	Mimosaceae	Plantae	992633

Showing of synonyms

Antibacterial and antibiotic-modifying activities of fractions and compounds from Albizia adianthifolia against MDR Gram-negative enteric bacteria. (2019). Antibacterial and antibiotic-modifying activities of fractions and compounds from Albizia adianthifolia against MDR Gram-negative enteric bacteria.. BMC complementary and alternative medicine,2019, 19(1), 120. [View] [PubMed]
Sonfack G, Fossi Tchinda C, et al. (2021). Saponin with antibacterial activity from the roots of Albizia adianthifolia.. Natural product research,2021, 35(17), 2831-2839. [View] [PubMed]

Pubchem: 5491388

Cas: 21794-66-1

Zinc: ZINC000136914386

Nmrshiftdb2: 70109438

Chembl: CHEMBL3233510

Comptox: DTXSID70176206

No compound-protein relationship available.

SMILES: c1cccc(c2=O)c1oc(c23)ccc(c3)C4CCCCO4

Level: 1

Mol. Weight: 436.37 g/mol

SMILES: c1cccc(c12)oc3c(c2=O)cccc3

Level: 0

Mol. Weight: 436.37 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 436.37 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.58
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -5.600
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 1.48

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.800
Plasma Protein Binding: 66.14
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: 11.090
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -1.630
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.870
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 5.280
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: -42.680
Rat (Acute): 2.100
Rat (Chronic Oral): 4.200
Fathead Minnow: 3.750
Respiratory Disease: Safe
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 628.510
Hydration Free Energy: -8.100
Log(D) at pH=7.4: -0.130
Log(P): 0.35
Log S: -4.0
Log(Vapor Pressure): -12.86
Melting Point: 208.29
pKa Acid: 4.0
pKa Basic: 7.77

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
rRNA N-glycosylase	D9J2T9	D9J2T9_MOMBA	Momordica balsamina	3	0.9068
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.8804
Mitogen-activated protein kinase 1	P28482	MK01_HUMAN	Homo sapiens	3	0.8708
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8670
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.8598
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8338
Carbonyl reductase [NADPH] 1	P16152	CBR1_HUMAN	Homo sapiens	3	0.8322
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8257
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.8239
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.8234
MAP kinase-activated protein kinase 2	P49137	MAPK2_HUMAN	Homo sapiens	3	0.8163
Flavin-dependent monooxygenase	Q93L51	TETX_BACT4	Bacteroides thetaiotaomicron	3	0.8130
Serine/threonine-protein kinase SKY1	Q03656	SKY1_YEAST	Saccharomyces cerevisiae	3	0.8070
CREB-binding protein	Q92793	CBP_HUMAN	Homo sapiens	3	0.8024
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7988
Carbonyl reductase [NADPH] 1	P16152	CBR1_HUMAN	Homo sapiens	3	0.7976
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	3	0.7958
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.7955
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7868
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7841
Lethal(3)malignant brain tumor-like protein 1	Q9Y468	LMBL1_HUMAN	Homo sapiens	3	0.7501
2-phospho-L-lactate transferase	Q8PVT6	COFD_METMA	Methanosarcina mazei	3	0.7399
Polyribonucleotide nucleotidyltransferase	A7ZS61	PNP_ECO24	Escherichia coli O139:H28	3	0.7312
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7196
Genome polyprotein	P26663	POLG_HCVBK	Hepatitis C virus genotype 1b	4	0.7031
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta	P78356	PI42B_HUMAN	Homo sapiens	4	0.7023
Serine/threonine-protein kinase Chk2	O96017	CHK2_HUMAN	Homo sapiens	3	0.7010

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