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Cirenshenoside S

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

Canonical Smiles	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CCC([C@@]5(C)CO)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
InChI	InChI=1S/C54H88O23/c1-22(2)24-10-15-54(49(69)77-48-42(67)38(63)35(60)28(74-48)20-70-45-43(68)39(64)44(27(19-56)73-45)76-46-40(65)36(61)33(58)23(3)71-46)17-16-52(6)25(32(24)54)8-9-30-50(4)13-12-31(51(5,21-57)29(50)11-14-53(30,52)7)75-47-41(66)37(62)34(59)26(18-55)72-47/h23-48,55-68H,1,8-21H2,2-7H3/t23-,24-,25+,26+,27+,28+,29+,30+,31?,32+,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,50-,51-,52-,53+,54-/m0/s1
InChIKey	SAJIUZSFTKLJCY-HHOKGBSBSA-N
Formula	C₅₄H₈₈O₂₃
HBA	23
HBD	14
MW	1105.28
Rotatable Bonds	13
TPSA	374.13
LogP	-2.18
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]

Pubchem: 101778160

No compound-protein relationship available.

SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(CC5)C4C(CCC6)C56C(=O)OC(O7)CCCC7COC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1105.28 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCC3)C5C(CC4)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1105.28 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C3C(CCC5)C45C(=O)OC(O6)CCCC6COC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1105.28 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C3C(CCC5)C45C(=O)OC(O6)CCCC6COC7CCCCO7

Level: 2

Mol. Weight: 1105.28 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCC2)C4C(CC3)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(CCC2)C4C(CC3)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 1105.28 g/mol

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)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: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

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): -6.48
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 836290.880
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 109294230.4

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.630
Plasma Protein Binding: 76.53
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: 1.250
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -2541927.530
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -2.240
Liver Injury II: Safe
hERG Blockers: Toxic
Daphnia Maga: 4.050
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Toxic
NR-Aromatase: Safe
NR-ER: Toxic
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -198363733305.320
Rat (Acute): 4.160
Rat (Chronic Oral): 425.620
Fathead Minnow: 250392105.990
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: 22310417926.570
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -12390.980
Log(P): -0.94
Log S: -3.19
Log(Vapor Pressure): -734670377.65
Melting Point: 249.59
pKa Acid: -5353136.43
pKa Basic: -43057.55

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	3	0.8099
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	3	0.7714
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7684
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.7669
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7600
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7217
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7176

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