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Euphornin H

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

Canonical Smiles	O[C@H]1[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@H]4O[C@@H]5COC(=O)c6cc(O)c(c(c6c6c(C(=O)O[C@H]5[C@@H]([C@H]4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4)O)O)cc(O)c(c6O)O)O)O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O
InChI	InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)109-57-55-34(13-103-62(97)17-7-28(75)42(82)48(88)35(17)36-18(64(99)107-55)8-29(76)43(83)49(36)89)106-68(58(57)110-60(95)15-3-24(71)40(80)25(72)4-15)112-66(101)21-10-31(78)45(85)52(92)54(21)104-32-11-20-38(51(91)46(32)86)37-19(9-30(77)44(84)50(37)90)65(100)108-56-47(87)33(12-102-63(20)98)105-67(53(56)93)111-61(96)16-5-26(73)41(81)27(74)6-16/h1-11,33-34,47,53,55-58,67-93H,12-13H2/t33-,34+,47-,53+,55+,56-,57-,58+,67-,68+/m0/s1
InChIKey	WDWBAQMVBNTSLS-WSJABCMNSA-N
Formula	C₆₈H₅₀O₄₄
HBA	44
HBD	25
MW	1571.1
Rotatable Bonds	10
TPSA	743.84
LogP	1.77
Number Rings	12
Number Aromatic Rings	8
Heavy Atom Count	112
Formal Charge	0
Fraction CSP3	0.18
Exact Mass	1570.17
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: 16133928

Cas: 143201-48-3

No compound-protein relationship available.

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(OC(=O)c6ccccc6)C(O4)OC(=O)c7c(cccc7)Oc(cc8)cc9C(=O)OCC(CC1OC(=O)c(c2c89)cccc2)OC(C1)OC(=O)c1ccccc1

Level: 5

Mol. Weight: 1571.1 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(OC(=O)c5ccccc5)C(O4)OC(=O)c6c(cccc6)Oc(cc7)cc8C(=O)OCC(CC9OC(=O)c(c1c78)cccc1)OC(C9)OC(=O)c1ccccc1

Level: 4

Mol. Weight: 1571.1 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)CC(O4)OC(=O)c6c(cccc6)Oc(cc7)cc8C(=O)OCC(CC9OC(=O)c(c1c78)cccc1)OC(C9)OC(=O)c1ccccc1

Level: 4

Mol. Weight: 1571.1 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(OC(=O)c6ccccc6)C(O4)OC(=O)c7c(cccc7)Oc(cc8)cc9C(=O)OCC(OCC1)CC1OC(=O)c(c1c89)cccc1

Level: 4

Mol. Weight: 1571.1 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CCC(O4)OC(=O)c5c(cccc5)Oc(cc6)cc7C(=O)OCC(CC8OC(=O)c(c9c67)cccc9)OC(C8)OC(=O)c1ccccc1

Level: 3

Mol. Weight: 1571.1 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(OC(=O)c5ccccc5)C(O4)OC(=O)c6c(cccc6)Oc(cc7)cc8C(=O)OCC(OCC9)CC9OC(=O)c(c1c78)cccc1

Level: 3

Mol. Weight: 1571.1 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)CC(O4)OC(=O)c6c(cccc6)Oc(cc7)cc8C(=O)OCC(OCC9)CC9OC(=O)c(c1c78)cccc1

Level: 3

Mol. Weight: 1571.1 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(OC(=O)c6ccccc6)C(O4)OC(=O)c7ccccc7

Level: 3

Mol. Weight: 1571.1 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CCC(O4)OC(=O)c5c(cccc5)Oc(cc6)cc7C(=O)OCC(OCC8)CC8OC(=O)c(c9c67)cccc9

Level: 2

Mol. Weight: 1571.1 g/mol

SMILES: c1ccccc1C(=O)OC(O2)CC(OC(=O)c3ccccc3)C(OC(=O)c4cccc5)C2COC(=O)c(c6c45)cccc6

Level: 2

Mol. Weight: 1571.1 g/mol

SMILES: c1ccccc1C(=O)OC(O2)C(OC(=O)c3ccccc3)CC(OC(=O)c4cccc5)C2COC(=O)c(c6c45)cccc6

Level: 2

Mol. Weight: 1571.1 g/mol

SMILES: c1ccccc1C(=O)OC(CO2)C(OC(=O)c3ccccc3)C(OC(=O)c4cccc5)C2COC(=O)c(c6c45)cccc6

Level: 2

Mol. Weight: 1571.1 g/mol

SMILES: c1ccccc1C(=O)OC(C2)OC(CC2OC(=O)c(c3c45)cccc3)COC(=O)c4cc(cc5)Oc6ccccc6

Level: 2

Mol. Weight: 1571.1 g/mol

SMILES: c1ccccc1C(=O)OC(O2)CCC(OC(=O)c3cccc4)C2COC(=O)c(c5c34)cccc5

Level: 1

Mol. Weight: 1571.1 g/mol

SMILES: c1ccccc1C(=O)OC(O2)CC(OC(=O)c3cccc4)CC2COC(=O)c(c5c34)cccc5

Level: 1

Mol. Weight: 1571.1 g/mol

SMILES: c1ccccc1C(=O)OC(CO2)CC(OC(=O)c3cccc4)C2COC(=O)c(c5c34)cccc5

Level: 1

Mol. Weight: 1571.1 g/mol

SMILES: c1ccccc1C(=O)OC(CCO2)C(OC(=O)c3cccc4)C2COC(=O)c(c5c34)cccc5

Level: 1

Mol. Weight: 1571.1 g/mol

SMILES: c1cccc(c1c23)C(=O)OC4CC(OCC4)COC(=O)c2cc(cc3)Oc5ccccc5

Level: 1

Mol. Weight: 1571.1 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4CC(CCO4)OC(=O)c2cccc3

Level: 0

Mol. Weight: 1571.1 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(CCCO4)OC(=O)c2cccc3

Level: 0

Mol. Weight: 1571.1 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1571.1 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.04
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 3708482258091877300000
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 484654465218504500000000

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): -0.27
Plasma Protein Binding: 2.52
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: 10.59
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -11271963108825940000000
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -4602477340031561.0
Liver Injury II: Toxic
hERG Blockers: Toxic
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: -879624461954654500000000000
Rat (Acute): 709380751750.17
Rat (Chronic Oral): 1886717614997721900
Fathead Minnow: 1110338827655061500000000
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: 98933373235295870000000000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -54997083710521420000
Log(P): -6402309555375656.0
Log S: -10.91
Log(Vapor Pressure): -3257825697364475000000000
Melting Point: -989936525211291000
pKa Acid: -23738400238090395000000
pKa Basic: -190974652644814880000

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8736
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8736
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.8525
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.8525
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8463
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8463
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8399
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8399
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.8062
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.8062
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.8059
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.8059
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8052
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8052
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7952
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7952
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7504
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7504
Gag-Pol polyprotein	P03366	POL_HV1B1	Human immunodeficiency virus type 1 group M subtype B	4	0.7488
Gag-Pol polyprotein	P03366	POL_HV1B1	Human immunodeficiency virus type 1 group M subtype B	4	0.7488
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7207
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7207
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7176
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7176
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7137
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7137
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7130
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7130
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7086
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7086

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