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Russelioside E

Family: Plantae - Apocynaceae
Kingdom: Plantae
Class: Steroid
- Subclass: Acylated Pregnane Glycoside

Canonical Smiles	CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@H]3[C@H](OC(=O)C)C)C)O)C2)C)OC([C@H]1O[C@H]1C[C@@H](OC)[C@@H](C(O1)C)O[C@@H]1OC(C)[C@H]([C@@H](C1O)OC)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)C
InChI	InChI=1S/C57H86O22/c1-27(70-31(5)59)35-18-21-57(66)55(35,7)40(76-51(64)32-14-12-11-13-15-32)25-39-54(6)19-17-34(22-33(54)16-20-56(39,57)65)74-41-23-36(67-8)47(28(2)71-41)77-42-24-37(68-9)48(29(3)72-42)78-53-46(63)50(69-10)49(30(4)73-53)79-52-45(62)44(61)43(60)38(26-58)75-52/h11-16,27-30,34-50,52-53,58,60-63,65-66H,17-26H2,1-10H3/t27-,28?,29?,30?,34+,35-,36-,37-,38?,39-,40-,41+,42+,43-,44+,45?,46?,47-,48-,49-,50-,52+,53+,54+,55+,56+,57-/m1/s1
InChIKey	OEUOATRXKXVYLR-GAQQOJCTSA-N
Formula	C₅₇H₈₆O₂₂
HBA	22
HBD	7
MW	1123.29
Rotatable Bonds	16
TPSA	295.74
LogP	2.34
Number Rings	9
Number Aromatic Rings	1
Heavy Atom Count	79
Formal Charge	0
Fraction CSP3	0.82
Exact Mass	1122.56
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Caralluma russeliana	Apocynaceae	Plantae	120809

Showing of synonyms

Abdel-Sattar E, Ahmed AA, et al. (2007). Acylated pregnane glycosides from Caralluma russeliana. Phytochemistry,2007,68(10),1459-1463. [View] [PubMed]

Pubchem: 162819102

Nmrshiftdb2: 70098480

No compound-protein relationship available.

SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC(OC6)CCC6OC(OC7)CCC7OC(OC8)CCC8OC9CCCCO9

Level: 5

Mol. Weight: 1123.29 g/mol

SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC(OC6)CCC6OC(OC7)CCC7OC8CCCCO8

Level: 4

Mol. Weight: 1123.29 g/mol

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC(OC7)CCC7OC8CCCCO8

Level: 4

Mol. Weight: 1123.29 g/mol

SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC(OC6)CCC6OC7CCCCO7

Level: 3

Mol. Weight: 1123.29 g/mol

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC7CCCCO7

Level: 3

Mol. Weight: 1123.29 g/mol

SMILES: C1OCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1123.29 g/mol

SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC6CCCCO6

Level: 2

Mol. Weight: 1123.29 g/mol

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6

Level: 2

Mol. Weight: 1123.29 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1123.29 g/mol

SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCCC5

Level: 1

Mol. Weight: 1123.29 g/mol

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5

Level: 1

Mol. Weight: 1123.29 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1123.29 g/mol

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4

Level: 0

Mol. Weight: 1123.29 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1123.29 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1123.29 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.03
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 7442300.580
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 972623072.08

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.600
Plasma Protein Binding: 88.41
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: 3.510
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -22621003.920
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -10.110
Liver Injury II: Safe
hERG Blockers: Toxic
Daphnia Maga: 4.050
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: -1765263984351.060
Rat (Acute): 5.030
Rat (Chronic Oral): 3787.750
Fathead Minnow: 2228268176.800
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Safe

General Properties

Boiling Point: 198543246576.220
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -110350.450
Log(P): -8.64
Log S: -3.84
Log(Vapor Pressure): -6537928143.68
Melting Point: -356.92
pKa Acid: -47639032.21
pKa Basic: -383243.87

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoperoxidase	P80025	PERL_BOVIN	Bos taurus	3	0.8799
Lactoperoxidase	P80025	PERL_BOVIN	Bos taurus	3	0.8799
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8775
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8775
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	2	0.7154
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	2	0.7154
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7078
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7078
Carbonic anhydrase 1	P00915	CAH1_HUMAN	Homo sapiens	2	0.7029
Carbonic anhydrase 1	P00915	CAH1_HUMAN	Homo sapiens	2	0.7029
Agglutinin alpha chain	P18674	LECA_MACPO	Maclura pomifera	3	0.7016
Agglutinin alpha chain	P18674	LECA_MACPO	Maclura pomifera	3	0.7016

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