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Euphoscopin C

Family: Plantae - Euphorbiaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Diterpenoid

Canonical Smiles	CC(=O)O[C@@H]1[C@H](C)/C=C/C(C)(C)C(=O)C[C@H](/C(=C/[C@@H]2[C@]1(OC(=O)C)C[C@H]([C@@H]2OC(=O)c1ccccc1)C)/C)OC(=O)c1ccccc1
InChI	InChI=1S/C38H44O9/c1-23-18-19-37(6,7)32(41)21-31(45-35(42)28-14-10-8-11-15-28)24(2)20-30-33(46-36(43)29-16-12-9-13-17-29)25(3)22-38(30,47-27(5)40)34(23)44-26(4)39/h8-20,23,25,30-31,33-34H,21-22H2,1-7H3/b19-18+,24-20+/t23-,25-,30+,31-,33+,34-,38-/m1/s1
InChIKey	ZMQZEEAERZPRGX-CFAJCEJWSA-N
Formula	C₃₈H₄₄O₉
HBA	9
HBD	0
MW	644.76
Rotatable Bonds	6
TPSA	122.27
LogP	6.46
Number Rings	4
Number Aromatic Rings	2
Heavy Atom Count	47
Formal Charge	0
Fraction CSP3	0.45
Exact Mass	644.3
Number of Lipinski Rule Violations	2

#	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: 15628016

Cas: 87064-59-3

Zinc: ZINC000049898234

Nmrshiftdb2: 70025639

Chembl: CHEMBL506068

No compound-protein relationship available.

SMILES: c1ccccc1C(=O)OC2CCC(C23)CCC=CCC(=O)CC(C=C3)OC(=O)c4ccccc4

Level: 2

Mol. Weight: 644.76 g/mol

SMILES: c1ccccc1C(=O)OC2CCC(C23)CCC=CCC(=O)CCC=C3

Level: 1

Mol. Weight: 644.76 g/mol

SMILES: c1ccccc1C(=O)OC(C=C2)CC(=O)CC=CCCC(C23)CCC3

Level: 1

Mol. Weight: 644.76 g/mol

SMILES: C1CCC(C12)CCC=CCC(=O)CCC=C2

Level: 0

Mol. Weight: 644.76 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 644.76 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.56
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.5
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 34.78

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.87
Plasma Protein Binding: 107.2
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: Inhibitor
OATP1B3: Inhibitor

Excretion

Clearance: 9.49
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 0.86
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.55
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 8.03
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Toxic
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -67899.95
Rat (Acute): 3.56
Rat (Chronic Oral): 2.6
Fathead Minnow: 103.47
Respiratory Disease: Safe
Skin Sensitisation: Safe
SR-ARE: Toxic
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Safe

General Properties

Boiling Point: 2925.49
Hydration Free Energy: -2.92
Log(D) at pH=7.4: 4.78
Log(P): 7.73
Log S: -5.97
Log(Vapor Pressure): -128.01
Melting Point: 140.75
pKa Acid: 9.59
pKa Basic: 2.17

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.9447
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.9447
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	3	0.8872
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	3	0.8872
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8827
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8827
Protoporphyrinogen oxidase	P50336	PPOX_HUMAN	Homo sapiens	3	0.8461
Protoporphyrinogen oxidase	P50336	PPOX_HUMAN	Homo sapiens	3	0.8461
Protoporphyrinogen oxidase	P50336	PPOX_HUMAN	Homo sapiens	3	0.8383
Protoporphyrinogen oxidase	P50336	PPOX_HUMAN	Homo sapiens	3	0.8383
Glycogen synthase	Q9V2J8	Q9V2J8_PYRAB	Pyrococcus abyssi	3	0.8349
Glycogen synthase	Q9V2J8	Q9V2J8_PYRAB	Pyrococcus abyssi	3	0.8349
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7803
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7803
Transcriptional regulator, PadR-like family	A2RI36	A2RI36_LACLM	Lactococcus lactis subsp. cremoris	2	0.7766
Transcriptional regulator, PadR-like family	A2RI36	A2RI36_LACLM	Lactococcus lactis subsp. cremoris	2	0.7766
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	3	0.7748
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	3	0.7748
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7687
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7687
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7679
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7679
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	3	0.7671
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	3	0.7671
NAD-capped RNA hydrolase NudC	P32664	NUDC_ECOLI	Escherichia coli	3	0.7624
NAD-capped RNA hydrolase NudC	P32664	NUDC_ECOLI	Escherichia coli	3	0.7624
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7623
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7623
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7595
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7595
Angiotensin-converting enzyme 2	Q9BYF1	ACE2_HUMAN	Homo sapiens	2	0.7537
Angiotensin-converting enzyme 2	Q9BYF1	ACE2_HUMAN	Homo sapiens	2	0.7537
Integrin alpha-L	P20701	ITAL_HUMAN	Homo sapiens	3	0.7528
Integrin alpha-L	P20701	ITAL_HUMAN	Homo sapiens	3	0.7528
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7519
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7519
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase	Q3JRA0	ISPF_BURP1	Burkholderia pseudomallei	3	0.7482
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase	Q3JRA0	ISPF_BURP1	Burkholderia pseudomallei	3	0.7482
Carbonyl reductase [NADPH] 1	P16152	CBR1_HUMAN	Homo sapiens	2	0.7481
Carbonyl reductase [NADPH] 1	P16152	CBR1_HUMAN	Homo sapiens	2	0.7481
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7454
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7454
Riboflavin synthase	P0AFU8	RISA_ECOLI	Escherichia coli	3	0.7400
Riboflavin synthase	P0AFU8	RISA_ECOLI	Escherichia coli	3	0.7400
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	2	0.7338
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	2	0.7338
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7214
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7214
CCA-adding enzyme	O28126	CCA_ARCFU	Archaeoglobus fulgidus	2	0.7185
CCA-adding enzyme	O28126	CCA_ARCFU	Archaeoglobus fulgidus	2	0.7185
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7117
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7117
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	2	0.7113
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	2	0.7113
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	3	0.7102
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	3	0.7102
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	2	0.7058
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	2	0.7058
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	2	0.7011
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	2	0.7011

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