Nepasaikosaponin K - Compound Card

Nepasaikosaponin K

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Nepasaikosaponin K

Family: Plantae - Apiaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Triterpenoid Saponin

Canonical Smiles	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@@H]([C@@]3([C@H]4CC(C)(C)CC3)CO)O)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C48H80O18/c1-22-31(53)33(55)37(59)41(62-22)66-39-26(19-61-40-36(58)34(56)32(54)25(18-49)63-40)64-42(38(60)35(39)57)65-30-11-12-44(4)27(45(30,5)20-50)10-13-46(6)28(44)9-8-23-24-16-43(2,3)14-15-48(24,21-51)29(52)17-47(23,46)7/h8,22,24-42,49-60H,9-21H2,1-7H3/t22-,24-,25+,26+,27+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,44-,45-,46+,47+,48+/m0/s1
InChIKey	BHFXAIXRWOFWOS-XRWUOUDGSA-N
Formula	C₄₈H₈₀O₁₈
HBA	18
HBD	12
MW	945.15
Rotatable Bonds	10
TPSA	298.14
LogP	-0.42
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	66
Formal Charge	0
Fraction CSP3	0.96
Exact Mass	944.53
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Bupleurum spinosum	Apiaceae	Plantae	199135

Showing of synonyms

Dahmoune A, Smati D, et al. (2020). Triterpene saponins from the roots of Bupleurum spinosum Gouan. Phytochemistry Letters, 2020, 39, 157-161. [View] [PubMed]

Pubchem: 101098620

Cas: 405229-61-0

Chembl: CHEMBL4097803

No compound-protein relationship available.

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

Level: 3

Mol. Weight: 945.15 g/mol

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

Level: 2

Mol. Weight: 945.15 g/mol

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

Level: 2

Mol. Weight: 945.15 g/mol

SMILES: O1CCCCC1OCC2C(CCCO2)OC3CCCCO3

Level: 2

Mol. Weight: 945.15 g/mol

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

Level: 1

Mol. Weight: 945.15 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 945.15 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 945.15 g/mol

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

Level: 0

Mol. Weight: 945.15 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 945.15 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.5
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 3057.660
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 400433.82

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.860
Plasma Protein Binding: 87.06
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: Non-Inhibitor

Excretion

Clearance: 0.940
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 81737413.680
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -26.970
Log(P): 0.94
Log S: -2.68
Log(Vapor Pressure): -2691389.99
Melting Point: 239.49
pKa Acid: -19517.02
pKa Basic: -129.02

No predicted protein targets found for this compound.