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Euphorscopin

Family: Plantae - Euphorbiaceae
Kingdom: Plantae
Class: Tannin

Canonical Smiles	O=C(c1cc(O)c(c(c1)O)O)O[C@H]1[C@H]2O[C@H]3[C@H]([C@@H]1OC(=O)C1=CC(=O)C([C@@H]4[C@H]1c1c(C(=O)O2)cc(O)c(c1O4)O)(O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC3)cc(c(c1O)O)O)O)O
InChI	InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)35(54)66-33-32-30-18(7-61-36(55)9-3-15(44)25(49)28(52)20(9)21-10(37(56)64-30)4-16(45)26(50)29(21)53)62-40(33)67-39(58)11-5-17(46)27(51)31-22(11)23-12(38(57)65-32)6-19(47)41(59,60)34(23)63-31/h1-6,18,23,30,32-34,40,42-46,48-53,59-60H,7H2/t18-,23-,30-,32+,33-,34+,40+/m1/s1
InChIKey	IGGHLCVUAYAHMJ-SXMJCMORSA-N
Formula	C₄₁H₂₈O₂₆
HBA	26
HBD	13
MW	936.65
Rotatable Bonds	2
TPSA	430.02
LogP	-0.42
Number Rings	9
Number Aromatic Rings	4
Heavy Atom Count	67
Formal Charge	0
Fraction CSP3	0.22
Exact Mass	936.09
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Euphorbia helioscopia	Euphorbiaceae	Plantae	154990

Showing of synonyms

Mohamed AH, Hegazy MF, et al. (2012). Euphorbia helioscopia: Chemical constituents and biological activities. International Journal of Phytopharmacology,2012,3(1),78-90. [View]

Pubchem: 101597199

Nmrshiftdb2: 70046555

No compound-protein relationship available.

SMILES: c12c3cccc2C(=O)OC4C(OC(=O)c5ccccc5)C(OC(=O)C=6C1C(O3)CC(=O)C6)C7C(O4)COC(=O)c8c(cccc8)c9c(C(=O)O7)cccc9

Level: 1

Mol. Weight: 936.65 g/mol

SMILES: c12c3cccc2C(=O)OC4CC(OC(=O)C=5C1C(O3)CC(=O)C5)C6C(O4)COC(=O)c7c(cccc7)c8c(C(=O)O6)cccc8

Level: 0

Mol. Weight: 936.65 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 936.65 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.49
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 8270.42
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 1081759.71

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.41
Plasma Protein Binding: 26.33
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: 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: Inhibitor

Excretion

Clearance: 11.42
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -25152.02
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.98
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.05
Micronucleos: Toxic
NR-AhR: Toxic
NR-AR: Safe
NR-AR-LBD: Toxic
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -1963337017.8
Rat (Acute): 2.6
Rat (Chronic Oral): 6.35
Fathead Minnow: 2478305.42
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Toxic
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Toxic

General Properties

Boiling Point: 220809645.29
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -113.51
Log(P): 0.07
Log S: -5.92
Log(Vapor Pressure): -7271178.51
Melting Point: 433.65
pKa Acid: -52935.91
pKa Basic: -394.9

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8853
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8853
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.8431
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.8431
Flavoredoxin	Q72HI0	Q72HI0_THET2	Thermus thermophilus	3	0.8295
Flavoredoxin	Q72HI0	Q72HI0_THET2	Thermus thermophilus	3	0.8295
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.8171
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.8171
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8063
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8063
rRNA N-glycosylase	D9J2T9	D9J2T9_MOMBA	Momordica balsamina	3	0.8042
rRNA N-glycosylase	D9J2T9	D9J2T9_MOMBA	Momordica balsamina	3	0.8042
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7874
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7874
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.7830
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.7830
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.7794
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.7794
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.7685
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.7685
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.7583
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.7583
Glucose-1-phosphate thymidylyltransferase	Q9AGY4	Q9AGY4_ANETH	Aneurinibacillus thermoaerophilus	4	0.7543
Glucose-1-phosphate thymidylyltransferase	Q9AGY4	Q9AGY4_ANETH	Aneurinibacillus thermoaerophilus	4	0.7543
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7496
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7496
Glucose-1-phosphate thymidylyltransferase	Q9AGY4	Q9AGY4_ANETH	Aneurinibacillus thermoaerophilus	5	0.7365
Glucose-1-phosphate thymidylyltransferase	Q9AGY4	Q9AGY4_ANETH	Aneurinibacillus thermoaerophilus	5	0.7365
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7185
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7185
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7168
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7168
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7141
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7141
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7128
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7128
Gag-Pol polyprotein	P05896	POL_SIVM1	Simian immunodeficiency virus	3	0.7026
Gag-Pol polyprotein	P05896	POL_SIVM1	Simian immunodeficiency virus	3	0.7026
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.7017
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.7017

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