Mannioside B - Compound Card

Mannioside B

Select a section from the left sidebar

Mannioside B

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

Canonical Smiles	C1[C@@H](C([C@H]2[C@](C1)([C@@]1([C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CC[C@H]([C@@H]1C)C)C(=O)O[C@H]1C([C@H]([C@@H](C(O1)CO[C@H]1C([C@H]([C@@H](C(O1)CO)O[C@H]1C([C@H]([C@H](C(O1)O)O)O)O)O)O)O)O)O)C)C)C)C)(C)C)O[C@H]1C([C@H]([C@@H](C(O1)CO)O)O)O
InChI	InChI=1S/C54H88O23/c1-22-9-16-54(48(69)77-46-39(65)34(60)32(58)27(73-46)21-70-44-41(67)36(62)42(26(20-56)72-44)75-47-40(66)35(61)37(63)43(68)76-47)18-17-50(5)24(30(54)23(22)2)10-14-53(8)51(6)13-12-29(49(3,4)28(51)11-15-52(50,53)7)74-45-38(64)33(59)31(57)25(19-55)71-45/h10,22-23,25-47,55-68H,9,11-21H2,1-8H3/t22-,23+,25?,26?,27?,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38?,39?,40?,41?,42-,43?,44-,45+,46+,47-,50-,51+,52+,53-,54+/m1/s1
InChIKey	GARBLZIHPDADAN-XWXOFBTQSA-N
Formula	C₅₄H₈₈O₂₃
HBA	23
HBD	14
MW	1105.28
Rotatable Bonds	11
TPSA	374.13
LogP	-1.83
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	77
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	1104.57
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: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(CC5)C=4C(CCCC6)C56C(=O)OC(O7)CCCC7COC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1105.28 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1105.28 g/mol

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

Level: 3

Mol. Weight: 1105.28 g/mol

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

Level: 2

Mol. Weight: 1105.28 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 1105.28 g/mol

SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 1105.28 g/mol

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

Level: 1

Mol. Weight: 1105.28 g/mol

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

Level: 1

Mol. Weight: 1105.28 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1105.28 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1105.28 g/mol

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

Level: 0

Mol. Weight: 1105.28 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1105.28 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.58
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 666639.09
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 87122893.91

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.75
Plasma Protein Binding: 75.52
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: 1.19
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 17784540456.39
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -9875.55
Log(P): -0.31
Log S: -3.22
Log(Vapor Pressure): -585635861.1
Melting Point: 244.93
pKa Acid: -4267182.71
pKa Basic: -34320.58

No predicted protein targets found for this compound.