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Eleutheroside

Family: Plantae - Araliaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Oleanane-Type Saponin

Canonical Smiles	OCC1O[C@@](O)(OCC2O[C@@](O)(OC(=O)[C@@H]3CC(C)(C)C[C@@H]4C3CC[C@@]3(C4=CCC4[C@@]3(C)CCC3[C@]4(C)CC[C@@H](C3(C)C)OC3OC[C@@H]([C@H]([C@H]3O)O)O)C)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	InChI=1S/C53H86O23/c1-22-33(56)36(59)39(62)46(71-22)73-41-28(19-54)74-52(67,43(65)40(41)63)70-21-29-35(58)37(60)42(64)53(68,75-29)76-44(66)25-18-47(2,3)17-24-23(25)11-15-50(7)26(24)9-10-31-49(6)14-13-32(48(4,5)30(49)12-16-51(31,50)8)72-45-38(61)34(57)27(55)20-69-45/h9,22-25,27-43,45-46,54-65,67-68H,10-21H2,1-8H3/t22-,23?,24-,25-,27+,28?,29?,30?,31?,32+,33-,34-,35-,36+,37?,38-,39+,40?,41-,42+,43+,45?,46?,49+,50-,51-,52+,53-/m1/s1
InChIKey	CAMSCWPTRPIOQJ-QXMIXAQVSA-N
Formula	C₅₃H₈₆O₂₃
HBA	23
HBD	14
MW	1091.25
Rotatable Bonds	10
TPSA	374.13
LogP	-1.87
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	76
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	1090.56
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Oreopanax guatemalensis	Araliaceae	Plantae	2951918

Showing of synonyms

Meleka FR, Miyase T, et al. (2002). Triterpenoid saponins from Oreopanax guatemalensis. Phytochemistry,2002,60(2),185-195. [View] [PubMed]

Pubchem: 162817463

Nmrshiftdb2: 70040189

No compound-protein relationship available.

SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)OC(=O)C4CCCC5C4CCC(C5=6)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 1091.25 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C3CCCC4C3CCC(C4=5)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1091.25 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(C=34)CCC5C4CCCC5C(=O)OC(O6)CCCC6COC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1091.25 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C3CCCC4C3CCC(C4=5)C6C(CC5)C7C(CC6)CCCC7

Level: 2

Mol. Weight: 1091.25 g/mol

SMILES: O1CCCCC1OC(=O)C2CCCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 1091.25 g/mol

SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 1091.25 g/mol

SMILES: O1CCCCC1OC(=O)C2CCCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 1091.25 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 1091.25 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1091.25 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1091.25 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 1091.25 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1091.25 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.57
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 293316.11
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 38333921.91

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.75
Plasma Protein Binding: 64.67
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: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 0.9
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -891551.82
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -0.68
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 4.05
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: -69574224296.65
Rat (Acute): 3.9
Rat (Chronic Oral): 149.05
Fathead Minnow: 87822654.94
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Toxic
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 7825165801.05
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -4338.73
Log(P): 0.47
Log S: -2.4
Log(Vapor Pressure): -257678632.73
Melting Point: 241.47
pKa Acid: -1877502.35
pKa Basic: -15089.4

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Alpha amylase	B8CZ54	B8CZ54_HALOH	Halothermothrix orenii	3	0.7258
Alpha amylase	B8CZ54	B8CZ54_HALOH	Halothermothrix orenii	3	0.7258
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	3	0.7102
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	3	0.7102

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