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Senegaloside E

Family: Plantae - Mimosaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Triterpene Saponin

Canonical Smiles	OCC1OC(OCC2OC(O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]3(C4CC=C4[C@@]3(C)CC[C@@]3(C4CC(C)(C)CC3)C(=O)O)C)C)C(C(C2OC2OCC(C(C2O)O)O)O)OC2OCC(C(C2O)O)O)C(C(C1O)O)OC1OCC(C(C1O)O)O
InChI	InChI=1S/C57H92O25/c1-52(2)14-16-57(51(71)72)17-15-55(6)24(25(57)18-52)8-9-32-54(5)12-11-33(53(3,4)31(54)10-13-56(32,55)7)79-50-45(82-48-41(69)36(64)28(61)22-75-48)42(70)43(80-46-39(67)34(62)26(59)20-73-46)30(78-50)23-76-49-44(38(66)37(65)29(19-58)77-49)81-47-40(68)35(63)27(60)21-74-47/h8,25-50,58-70H,9-23H2,1-7H3,(H,71,72)/t25?,26?,27?,28?,29?,30?,31?,32?,33-,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,54-,55+,56+,57-/m0/s1
InChIKey	UFFINBHWSIXWOW-AJCDPNOFSA-N
Formula	C₅₇H₉₂O₂₅
HBA	24
HBD	14
MW	1177.34
Rotatable Bonds	13
TPSA	392.59
LogP	-1.73
Number Rings	10
Number Aromatic Rings	0
Heavy Atom Count	82
Formal Charge	0
Fraction CSP3	0.95
Exact Mass	1176.59
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Acacia senegal	Mimosaceae	Plantae	138043

Showing of synonyms

Tchoukoua A, Douanla MH, et al. (2021). Triterpene saponins from the roots of Acacia senegal (L.) Willd.. Fitoterapia,2021, 151, 104859. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OC2C(OCCC2)OCC3C(OC4CCCCO4)CC(OC5CCCCO5)C(O3)OC(CC6)CC(CC7)C6C(CC8)C7C(C=89)CCC1C9CCCC1

Level: 5

Mol. Weight: 1177.34 g/mol

SMILES: O1CCCCC1OCC2C(OC3CCCCO3)CC(OC4CCCCO4)C(O2)OC(CC5)CC(CC6)C5C(CC7)C6C(C=78)CCC9C8CCCC9

Level: 4

Mol. Weight: 1177.34 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OCC3CCC(OC4CCCCO4)C(O3)OC(CC5)CC(CC6)C5C(CC7)C6C(C=78)CCC9C8CCCC9

Level: 4

Mol. Weight: 1177.34 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OCC3C(OC4CCCCO4)CCC(O3)OC(CC5)CC(CC6)C5C(CC7)C6C(C=78)CCC9C8CCCC9

Level: 4

Mol. Weight: 1177.34 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OCC3C(OC4CCCCO4)CC(CO3)OC5CCCCO5

Level: 4

Mol. Weight: 1177.34 g/mol

SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8

Level: 3

Mol. Weight: 1177.34 g/mol

SMILES: O1CCCCC1OCC2C(OC3CCCCO3)CCC(O2)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8

Level: 3

Mol. Weight: 1177.34 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OCC3CCCC(O3)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8

Level: 3

Mol. Weight: 1177.34 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(C6OC7CCCCO7)OCC(C6)OC8CCCCO8

Level: 3

Mol. Weight: 1177.34 g/mol

SMILES: O1CCCCC1OCC2C(OC3CCCCO3)CC(CO2)OC4CCCCO4

Level: 3

Mol. Weight: 1177.34 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OCC3CCC(CO3)OC4CCCCO4

Level: 3

Mol. Weight: 1177.34 g/mol

SMILES: O1CCCCC1OC(CCCO2)C2COC(OCCC3)C3OC4CCCCO4

Level: 3

Mol. Weight: 1177.34 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7

Level: 2

Mol. Weight: 1177.34 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7

Level: 2

Mol. Weight: 1177.34 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7

Level: 2

Mol. Weight: 1177.34 g/mol

SMILES: O1CCCCC1OCC2CCC(CO2)OC3CCCCO3

Level: 2

Mol. Weight: 1177.34 g/mol

SMILES: O1CCCCC1OCC2C(CCCO2)OC3CCCCO3

Level: 2

Mol. Weight: 1177.34 g/mol

SMILES: O1CCCCC1COC(OCCC2)C2OC3CCCCO3

Level: 2

Mol. Weight: 1177.34 g/mol

SMILES: O1CCCCC1OC2CC(COC2)OC3CCCCO3

Level: 2

Mol. Weight: 1177.34 g/mol

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

Level: 1

Mol. Weight: 1177.34 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1177.34 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1177.34 g/mol

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

Level: 0

Mol. Weight: 1177.34 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1177.34 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.39
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 256813081.24
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 33562459522.91

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.77
Plasma Protein Binding: 7.11
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: 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: Inhibitor

Excretion

Clearance: 1.11
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -780586956.99
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -318.88
Liver Injury II: Safe
hERG Blockers: Toxic
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: -60914246068032.78
Rat (Acute): 3.61
Rat (Chronic Oral): 130655.59
Fathead Minnow: 76891355859.35
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 6851163335710.99
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -3808558.45
Log(P): -442.79
Log S: -2.44
Log(Vapor Pressure): -225605400163.65
Melting Point: -65243.37
pKa Acid: -1643890778.05
pKa Basic: -13225041.25

No predicted protein targets found for this compound.

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