Saikosaponine v-2 - Compound Card

Saikosaponine v-2

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Saikosaponine v-2

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

Canonical Smiles	OC[C@@H](C([C@@H](COC(=O)[C@]1(C)CC[C@]2(C(=C3C=C[C@H]4[C@@](C3C[C@H]2O)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C1)CO)O)O)O
InChI	InChI=1S/C52H84O24/c1-22-34(61)42(75-46-43(39(66)37(64)29(18-55)73-46)76-44-40(67)38(65)36(63)28(17-54)72-44)41(68)45(71-22)74-33-9-11-50(4)30-7-6-23-24(49(30,3)10-8-31(50)51(33,5)20-56)14-32(60)52(21-57)13-12-48(2,15-25(23)52)47(69)70-19-27(59)35(62)26(58)16-53/h6-7,22,24,26-46,53-68H,8-21H2,1-5H3/t22-,24?,26+,27-,28-,29-,30+,31-,32-,33+,34+,35?,36-,37-,38+,39+,40-,41-,42+,43-,44+,45+,46+,48-,49+,50-,51+,52-/m1/s1
InChIKey	ZPUQJGWHKCBGDI-GGRYDGCUSA-N
Formula	C₅₂H₈₄O₂₄
HBA	24
HBD	16
MW	1093.22
Rotatable Bonds	16
TPSA	405.36
LogP	-4.29
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	76
Formal Charge	0
Fraction CSP3	0.9
Exact Mass	1092.54
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]

No compound-protein relationship available.

SMILES: C1CCCC(C1=C23)CCC3C4C(C=C2)C5C(CC4)CC(CC5)OC(OCC6)CC6OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 1093.22 g/mol

SMILES: C1CCCC(C1=C23)CCC3C4C(C=C2)C5C(CC4)CC(CC5)OC(OCC6)CC6OC7CCCCO7

Level: 2

Mol. Weight: 1093.22 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC3CCOCC3

Level: 2

Mol. Weight: 1093.22 g/mol

SMILES: C1CCCC(C1=C23)CCC3C4C(C=C2)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 1093.22 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1093.22 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1093.22 g/mol

SMILES: C1CCCC(C1=C23)CCC3C4C(C=C2)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 1093.22 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1093.22 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.6
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 371388.75
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 48537110.04

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.57
Plasma Protein Binding: 59.78
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: 1.86
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 9907960661.63
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -5499.01
Log(P): -2.51
Log S: -1.62
Log(Vapor Pressure): -326263904.55
Melting Point: 216.04
pKa Acid: -2377244.36
pKa Basic: -19116.19

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase	P39900	MMP12_HUMAN	Homo sapiens	3	0.8895
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7499