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Erigeside C

Family: Plantae - Asteraceae
Kingdom: Plantae
Class: Phenolic

Canonical Smiles	OC[C@H]1O[C@@H](OC(=O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C15H20O10/c1-22-7-3-6(4-8(23-2)10(7)17)14(21)25-15-13(20)12(19)11(18)9(5-16)24-15/h3-4,9,11-13,15-20H,5H2,1-2H3/t9-,11-,12+,13-,15+/m1/s1
InChIKey	CIYLTHWUJCCASO-APACUCGBSA-N
Formula	C₁₅H₂₀O₁₀
HBA	10
HBD	5
MW	360.31
Rotatable Bonds	5
TPSA	155.14
LogP	-1.63
Number Rings	2
Number Aromatic Rings	1
Heavy Atom Count	25
Formal Charge	0
Fraction CSP3	0.53
Exact Mass	360.11
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Erigeron floribundus	Asteraceae	Plantae	91244

Showing of synonyms

Berto C, Maggi F, et al. (2014). Phenolic constituents of Erigeron floribundus (Asteraceae), a Cameroonian medicinal plant.. Natural Product Communications, 2014, 9(12), 1691-1964. [View] [PubMed]

Pubchem: 14132346

Cas: 112667-09-1

Zinc: ZINC000013540671

Nmrshiftdb2: 60030405

No compound-protein relationship available.

SMILES: c1ccccc1C(=O)OC2CCCCO2

Level: 1

Mol. Weight: 360.31 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 360.31 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 360.31 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.69
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -4.99
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -1.34

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.59
Plasma Protein Binding: 57.44
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: 7.78
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -1.62
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 1.13
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 5.23
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: -1.99
Rat (Acute): 1.82
Rat (Chronic Oral): 3.68
Fathead Minnow: 3.94
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: 453.52
Hydration Free Energy: -15.36
Log(D) at pH=7.4: -0.28
Log(P): -1.38
Log S: -2.11
Log(Vapor Pressure): -10.15
Melting Point: 163.07
pKa Acid: 5.25
pKa Basic: 2.64

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Toxoflavin degrading enzyme	E3SET7	E3SET7_PAEPO	Paenibacillus polymyxa	3	0.9595
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.9095
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.9055
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.8996
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8953
MAP kinase-activated protein kinase 2	P49137	MAPK2_HUMAN	Homo sapiens	3	0.8879
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8696
Glucose-1-phosphate thymidylyltransferase	Q9AGY4	Q9AGY4_ANETH	Aneurinibacillus thermoaerophilus	5	0.8637
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.8454
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8453
Single-strand selective monofunctional uracil DNA glycosylase	Q9YGN6	SMUG1_XENLA	Xenopus laevis	4	0.8127
Mitogen-activated protein kinase 1	P28482	MK01_HUMAN	Homo sapiens	3	0.8121
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.8115
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.8078
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4	Q9Y3Q4	HCN4_HUMAN	Homo sapiens	4	0.8059
Hypoxanthine phosphoribosyltransferase	Q4DRC4	Q4DRC4_TRYCC	Trypanosoma cruzi	3	0.7939
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7843
Tyrosine-protein kinase JAK1	P23458	JAK1_HUMAN	Homo sapiens	4	0.7773
Purine nucleoside phosphorylase	P00491	PNPH_HUMAN	Homo sapiens	3	0.7730
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7663
Mitogen-activated protein kinase 1	P28482	MK01_HUMAN	Homo sapiens	3	0.7642
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7526
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.7472
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7461
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7381
Histone-lysine N-methyltransferase SETD7	Q8WTS6	SETD7_HUMAN	Homo sapiens	3	0.7377
Serine/threonine-protein kinase 24	Q9Y6E0	STK24_HUMAN	Homo sapiens	3	0.7363
Aurora kinase A	O14965	AURKA_HUMAN	Homo sapiens	3	0.7357
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7331
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7293
5-methylthioadenosine/S-adenosylhomocysteine deaminase	Q7NZ90	Q7NZ90_CHRVO	Chromobacterium violaceum	3	0.7289
Glucose-1-phosphate thymidylyltransferase 1	P37744	RMLA1_ECOLI	Escherichia coli	5	0.7284
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7270
Tannase	B3Y018	B3Y018_LACPN	Lactiplantibacillus plantarum	4	0.7247
Tubulin--tyrosine ligase	F6Z895	A9ULH4_XENTR	Xenopus tropicalis	4	0.7225
Serine/threonine-protein kinase SKY1	Q03656	SKY1_YEAST	Saccharomyces cerevisiae	2	0.7218
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7198
Beta-galactoside-specific lectin 4	Q6ITZ3	ML4_VISAL	Viscum album	2	0.7151
dTDP-4-dehydrorhamnose 3,5-epimerase	A0A6L7H6N0	A0A1S0QLH9_BACAN	Bacillus anthracis	3	0.7096
Tannase	B3Y018	B3Y018_LACPN	Lactiplantibacillus plantarum	3	0.7095
3-hydroxyanthranilate 3,4-dioxygenase	Q1LCS4	3HAO_CUPMC	Cupriavidus metallidurans	2	0.7086
Polyribonucleotide nucleotidyltransferase	A7ZS61	PNP_ECO24	Escherichia coli O139:H28	3	0.7076
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7048
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	3	0.7039
Putative b-glycan phosphorylase	Q21MB1	Q21MB1_SACD2	Saccharophagus degradans	4	0.7014
Hypoxanthine-guanine phosphoribosyltransferase	P00492	HPRT_HUMAN	Homo sapiens	3	0.7010
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	3	0.7007

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