Pulsatilloside C - Compound Card

Pulsatilloside C

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Pulsatilloside C

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)CC[C@@H]([C@@]5(C)CO)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/C48H78O18/c1-21(2)23-10-15-48(17-16-46(6)24(30(23)48)8-9-28-44(4)13-12-29(51)45(5,20-50)27(44)11-14-47(28,46)7)43(60)66-42-37(58)34(55)32(53)26(64-42)19-61-40-38(59)35(56)39(25(18-49)63-40)65-41-36(57)33(54)31(52)22(3)62-41/h22-42,49-59H,1,8-20H2,2-7H3/t22-,23-,24+,25+,26+,27+,28+,29-,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,44-,45-,46+,47+,48-/m0/s1
InChIKey	VNTZDFZAGFBUPV-HKINQWRBSA-N
Formula	C₄₈H₇₈O₁₈
HBA	18
HBD	11
MW	943.13
Rotatable Bonds	10
TPSA	294.98
LogP	-0.0
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]

Pubchem: 10772188

Cas: 162341-28-8

Zinc: ZINC000255273369

Nmrshiftdb2: 70063764

Chembl: CHEMBL3391872

No compound-protein relationship available.

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

Level: 3

Mol. Weight: 943.13 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C3C(CCC5)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(CCC2)C4C(CC3)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: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

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): -6.4
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 4104.660
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 537273.05

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.730
Plasma Protein Binding: 87.97
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: 1.090
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 109670379.270
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -44.280
Log(P): 2.0
Log S: -2.69
Log(Vapor Pressure): -3611214.29
Melting Point: 246.85
pKa Acid: -26227.87
pKa Basic: -188.05

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Vitamin D-binding protein	P02774	VTDB_HUMAN	Homo sapiens	3	0.7006