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Glucoerysodine

Family: Plantae - Leguminosae/Fabaceae
Kingdom: Plantae
Class: Alkaloid
- Subclass: Erythrinan Alkaloid

Canonical Smiles	CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OC)c(cc1CC3)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	InChI=1S/C24H31NO8/c1-30-15-4-3-14-6-8-25-7-5-13-9-18(17(31-2)10-16(13)24(14,25)11-15)32-23-22(29)21(28)20(27)19(12-26)33-23/h3-4,6,9-10,15,19-23,26-29H,5,7-8,11-12H2,1-2H3/t15-,19+,20+,21-,22+,23+,24-/m0/s1
InChIKey	LDKVUIURMJHFPP-VGNMVZQISA-N
Formula	C₂₄H₃₁NO₈
HBA	9
HBD	4
MW	461.51
Rotatable Bonds	5
TPSA	121.08
LogP	-0.16
Number Rings	5
Number Aromatic Rings	1
Heavy Atom Count	33
Formal Charge	0
Fraction CSP3	0.58
Exact Mass	461.2
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Erythrina addisoniae	Leguminosae/Fabaceae	Plantae	2590682

Showing of synonyms

Cui L, Thuong PT, et al. (2009). A new Erythrinan alkaloid from the seed of Erythrina addisoniae.. Archives of pharmacal research,2009, 32(3), 325-328. [View] [PubMed]

Pubchem: 44570487

Zinc: ZINC000040874014

Nmrshiftdb2: 70013762

Chembl: CHEMBL464248

No compound-protein relationship available.

SMILES: C1CC=CC(C123)=CCN3CCc4c2ccc(c4)OC5CCCCO5

Level: 1

Mol. Weight: 461.51 g/mol

SMILES: C1CC=CC(C123)=CCN3CCc4c2cccc4

Level: 0

Mol. Weight: 461.51 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 461.51 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.82
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -4.980
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: -1.3

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.840
Plasma Protein Binding: 50.27
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: Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 5.090
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -1.800
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.470
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 9.750
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: -247.340
Rat (Acute): 2.790
Rat (Chronic Oral): 3.150
Fathead Minnow: 4.160
Respiratory Disease: Toxic
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 489.570
Hydration Free Energy: -3.540
Log(D) at pH=7.4: 1.230
Log(P): 0.11
Log S: -2.03
Log(Vapor Pressure): -12.15
Melting Point: 178.36
pKa Acid: 7.28
pKa Basic: 6.76

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Flavin-dependent monooxygenase	Q93L51	TETX_BACT4	Bacteroides thetaiotaomicron	3	0.8769
Norsolorinic acid synthase	Q12053	AFLC_ASPPU	Aspergillus parasiticus	3	0.8690
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	3	0.8474
Neocarzinostatin	P0A3R9	NCZS_STRCZ	Streptomyces carzinostaticus	3	0.8469
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.8371
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.7874
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7843
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	3	0.7815
Polyribonucleotide nucleotidyltransferase	A7ZS61	PNP_ECO24	Escherichia coli O139:H28	3	0.7664
Tetracycline repressor protein class H	P51561	TETR8_PASMD	Pasteurella multocida	3	0.7561
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	3	0.7478
14-3-3 protein gamma	P61981	1433G_HUMAN	Homo sapiens	3	0.7413
Nitric oxide synthase 1	P29476	NOS1_RAT	Rattus norvegicus	3	0.7335
Aminopeptidase N	P15145	AMPN_PIG	Sus scrofa	3	0.7316
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	2	0.7259
NADPH-dependent oxidoreductase 2-alkenal reductase	Q39172	AER_ARATH	Arabidopsis thaliana	3	0.7149
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7140
DNA-directed DNA polymerase	Q38087	DPOL_BPR69	Escherichia phage RB69	3	0.7132
N-terminal acetyltransferase A complex subunit NAT1	P12945	NAT1_YEAST	Saccharomyces cerevisiae	2	0.7129
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	4	0.7057
Pheromone-binding protein ASP1	Q9U9J6	Q9U9J6_APIME	Apis mellifera	3	0.7043
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7038

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