Echinocystic acid alpha-L-rhamnopyranosyl-(1→4)-beta-D-glucopyranosyl-(1→6)-beta-D-glucopyranosyl ester - Compound Card

Echinocystic acid alpha-L-rhamnopyranosyl-(1→4)-beta-D-glucopyranosyl-(1→6)-beta-D-glucopyranosyl ester

Select a section from the left sidebar

Echinocystic acid alpha-L-rhamnopyranosyl-(1→4)-beta-D-glucopyranosyl-(1→6)-beta-D-glucopyranosyl ester

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

Canonical Smiles	C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@]([C@@H](C2)O)(CCC(C1)(C)C)C(=O)O[C@H]1OC([C@@H]([C@H](C1O)O)O)CO[C@H]1OC([C@@H]([C@H](C1O)O)O[C@H]1OC([C@H]([C@H](C1O)O)O)C)CO)C)C)C)(C)C)O
InChI	InChI=1S/C48H78O18/c1-21-30(52)32(54)35(57)40(62-21)65-38-24(19-49)63-39(37(59)34(38)56)61-20-25-31(53)33(55)36(58)41(64-25)66-42(60)48-16-15-43(2,3)17-23(48)22-9-10-27-45(6)13-12-28(50)44(4,5)26(45)11-14-46(27,7)47(22,8)18-29(48)51/h9,21,23-41,49-59H,10-20H2,1-8H3/t21?,23-,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	FVIJROQKYLTBRN-MDOWLCLGSA-N
Formula	C₄₈H₇₈O₁₈
HBA	18
HBD	11
MW	943.13
Rotatable Bonds	8
TPSA	294.98
LogP	0.14
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	66
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	942.52
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Schefflera mannii	Araliaceae	Plantae	2043144

Showing of synonyms

Ponou BK, Tanaka C, et al. (2021). Manniosides B-F, five new triterpenoid saponins from the leaves of Schefflera mannii (Hook.f.) Harms. Carbohydrate research,2021, 502, 108279. [View] [PubMed]

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: 943.13 g/mol

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

Level: 2

Mol. Weight: 943.13 g/mol

SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 943.13 g/mol

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

Level: 1

Mol. Weight: 943.13 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 943.13 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 943.13 g/mol

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

Level: 0

Mol. Weight: 943.13 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 943.13 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: 2501.98
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 327820.69

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.84
Plasma Protein Binding: 84.11
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: Non-Inhibitor

Excretion

Clearance: 1.2
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 66914341.54
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -21.05
Log(P): 3.16
Log S: -2.61
Log(Vapor Pressure): -2203306.25
Melting Point: 245.08
pKa Acid: -15970.43
pKa Basic: -99.9

No predicted protein targets found for this compound.