Senegaloside C - Compound Card

Senegaloside C

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Senegaloside C

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

Canonical Smiles	OCC1OC(O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)[C@H](C2)OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)C(=O)O)C)C)C(C(C1O)O)OC1OCC(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OCC(C(C1O)O)O
InChI	InChI=1S/C62H98O24/c1-11-58(7,77)18-12-13-29(2)50(74)83-39-24-62(55(75)76)22-21-60(9)30(31(62)23-56(39,3)4)14-15-37-59(8)19-17-38(57(5,6)36(59)16-20-61(37,60)10)84-54-49(44(70)42(68)34(26-64)81-54)86-52-47(73)48(85-53-46(72)43(69)41(67)33(25-63)80-53)35(28-79-52)82-51-45(71)40(66)32(65)27-78-51/h11,13-14,31-49,51-54,63-73,77H,1,12,15-28H2,2-10H3,(H,75,76)/b29-13+/t31?,32?,33?,34?,35?,36?,37?,38-,39-,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,51?,52?,53?,54?,58+,59-,60+,61+,62+/m0/s1
InChIKey	ATGKTAKNMIATHR-LPNGQWLZSA-N
Formula	C₆₂H₉₈O₂₄
HBA	23
HBD	13
MW	1227.44
Rotatable Bonds	17
TPSA	380.2
LogP	0.99
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	86
Formal Charge	0
Fraction CSP3	0.87
Exact Mass	1226.64
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: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(C7)OCC(OC8CCCCO8)C7OC9CCCCO9

Level: 4

Mol. Weight: 1227.44 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1227.44 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1227.44 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4CCCOC4

Level: 3

Mol. Weight: 1227.44 g/mol

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

Level: 2

Mol. Weight: 1227.44 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1227.44 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1227.44 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1227.44 g/mol

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

Level: 1

Mol. Weight: 1227.44 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1227.44 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1227.44 g/mol

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

Level: 0

Mol. Weight: 1227.44 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1227.44 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.29
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 106092547981.44
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 13865051637460.053

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.87
Plasma Protein Binding: 26.16
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: 1.99
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 2830297489519644.0
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -1573362728.47
Log(P): -183154.78
Log S: -2.68
Log(Vapor Pressure): -93200252108786.0
Melting Point: -28316837.04
pKa Acid: -679111148091.32
pKa Basic: -5463426392.52

No predicted protein targets found for this compound.