Hederasaponin F - Compound Card

Hederasaponin F

Select a section from the left sidebar

Hederasaponin F

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

Canonical Smiles	OCC1O[C@@H](OCC2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CCC6[C@@]5(C)CCC5[C@]6(C)CCC(C5(C)C)OS(=O)(=O)O)[C@@H]4CC(CC3)(C)C)C)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O)O
InChI	InChI=1S/C48H78O20S/c1-22-30(50)32(52)35(55)40(63-22)66-38-25(20-49)64-39(37(57)34(38)54)62-21-26-31(51)33(53)36(56)41(65-26)67-42(58)48-17-15-43(2,3)19-24(48)23-9-10-28-45(6)13-12-29(68-69(59,60)61)44(4,5)27(45)11-14-47(28,8)46(23,7)16-18-48/h9,22,24-41,49-57H,10-21H2,1-8H3,(H,59,60,61)/t22?,24-,25?,26?,27?,28?,29?,30-,31+,32?,33?,34?,35-,36-,37-,38+,39+,40-,41-,45-,46+,47+,48-/m0/s1
InChIKey	YAWJHQZYFGHLSY-YXUWRJBCSA-N
Formula	C₄₈H₇₈O₂₀S
HBA	19
HBD	10
MW	1007.2
Rotatable Bonds	10
TPSA	318.12
LogP	1.0
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	69
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	1006.48
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Meryta lanceolata	Araliaceae	Plantae	310849

Showing of synonyms

Melek FR, Miyase T, et al. (2004). Further saponins from Meryta lanceolata. Phytochemistry,2004,65(7),909-914. [View] [PubMed]

Pubchem: 162861627

No compound-protein relationship available.

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(O6)CCCC6COC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1007.2 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(O6)CCCC6COC7CCCCO7

Level: 2

Mol. Weight: 1007.2 g/mol

SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 1007.2 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 1007.2 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1007.2 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1007.2 g/mol

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

Level: 0

Mol. Weight: 1007.2 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1007.2 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.22
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 8084.51
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 1057446.09

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.99
Plasma Protein Binding: 90.17
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: 0.44
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 215852985.05
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -103.26
Log(P): 0.45
Log S: -1.8
Log(Vapor Pressure): -7107825.05
Melting Point: 260.26
pKa Acid: -51710.49
pKa Basic: -391.7

No predicted protein targets found for this compound.