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Mannioside C

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)CO)O[C@H]1C([C@H]([C@@H](C(O1)CO)O)O)O
InChI	InChI=1S/C54H88O24/c1-22-8-15-54(48(70)78-46-39(66)34(61)32(59)27(74-46)20-71-44-41(68)36(63)42(26(19-56)73-44)76-47-40(67)35(62)37(64)43(69)77-47)17-16-50(4)24(30(54)23(22)2)9-13-53(7)51(5)12-11-29(49(3,21-57)28(51)10-14-52(50,53)6)75-45-38(65)33(60)31(58)25(18-55)72-45/h9,22-23,25-47,55-69H,8,10-21H2,1-7H3/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-,49+,50-,51+,52+,53-,54+/m1/s1
InChIKey	MHEDSZRTNUHSDU-VIAUBGHKSA-N
Formula	C₅₄H₈₈O₂₄
HBA	24
HBD	15
MW	1121.27
Rotatable Bonds	12
TPSA	394.36
LogP	-2.86
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	78
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	1120.57
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: 1121.27 g/mol

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

Level: 3

Mol. Weight: 1121.27 g/mol

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

Level: 3

Mol. Weight: 1121.27 g/mol

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

Level: 2

Mol. Weight: 1121.27 g/mol

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

Level: 2

Mol. Weight: 1121.27 g/mol

SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 1121.27 g/mol

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

Level: 1

Mol. Weight: 1121.27 g/mol

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

Level: 1

Mol. Weight: 1121.27 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1121.27 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1121.27 g/mol

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

Level: 0

Mol. Weight: 1121.27 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1121.27 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: 2079504.13
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 271767551.53

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.73
Plasma Protein Binding: 70.45
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: 1.35
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -6320688.04
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -3.37
Liver Injury II: Safe
hERG Blockers: Toxic
Daphnia Maga: 4.05
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -493245021122.21
Rat (Acute): 3.84
Rat (Chronic Oral): 1057.78
Fathead Minnow: 622616475.18
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 55476387214.16
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -30830.3
Log(P): -3.86
Log S: -2.83
Log(Vapor Pressure): -1826809254.99
Melting Point: 176.3
pKa Acid: -13311088.39
pKa Basic: -107079.63

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8529
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	3	0.7407

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