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Saponin 9

Family: Plantae - Araliaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Oleanane-Type Saponin

Canonical Smiles	OCC1O[C@@](O)(OCC2O[C@@](O)(OC(=O)[C@]34CC[C@@]5([C@@H](C4=CC(CC3)(C)C)CCC3[C@@]5(C)CCC4[C@]3(C)CC[C@@H]([C@@]4(C)CO)O[C@]3(O)OC(CO)[C@H](C([C@@H]3O)O)O)C)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	InChI=1S/C54H88O26/c1-23-32(58)35(61)38(64)44(74-23)75-40-27(20-56)77-52(70,43(68)39(40)65)73-21-28-34(60)37(63)42(67)54(72,78-28)80-45(69)51-16-14-46(2,3)18-25(51)24-8-9-30-47(4)12-11-31(79-53(71)41(66)36(62)33(59)26(19-55)76-53)48(5,22-57)29(47)10-13-50(30,7)49(24,6)15-17-51/h18,23-24,26-44,55-68,70-72H,8-17,19-22H2,1-7H3/t23-,24-,26?,27?,28?,29?,30?,31+,32-,33-,34-,35+,36?,37?,38+,39?,40-,41+,42+,43+,44?,47+,48+,49-,50-,51+,52+,53-,54-/m1/s1
InChIKey	VGDOJUZBBBFJOH-SJTOZHAHSA-N
Formula	C₅₄H₈₈O₂₆
HBA	26
HBD	17
MW	1153.27
Rotatable Bonds	12
TPSA	434.82
LogP	-4.08
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	80
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	1152.56
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Oreopanax guatemalensis	Araliaceae	Plantae	2951918

Showing of synonyms

Meleka FR, Miyase T, et al. (2002). Triterpenoid saponins from Oreopanax guatemalensis. Phytochemistry,2002,60(2),185-195. [View] [PubMed]

Pubchem: 162981863

Nmrshiftdb2: 70040195

No compound-protein relationship available.

SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(CC5)C4C(=CCCC6)C56C(=O)OC(O7)CCCC7COC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1153.27 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(=CCCC4)C5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1153.27 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C3C(=CCCC5)C45C(=O)OC(O6)CCCC6COC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1153.27 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C3C(=CCCC5)C45C(=O)OC(O6)CCCC6COC7CCCCO7

Level: 2

Mol. Weight: 1153.27 g/mol

SMILES: O1CCCCC1OC(=O)C23C(=CCCC3)C4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 1153.27 g/mol

SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 1153.27 g/mol

SMILES: O1CCCCC1OC(=O)C23C(=CCCC3)C4C(CC2)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 1153.27 g/mol

SMILES: C1CCCC2CCC(C3C=12)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 1153.27 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1153.27 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1153.27 g/mol

SMILES: C1CCCC2CCC(C3C=12)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 1153.27 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1153.27 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.61
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 1641551.19
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 214532408.87

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.61
Plasma Protein Binding: 51.72
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: 1.22
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -4989528.37
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -2.54
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: -389365980994.03
Rat (Acute): 3.95
Rat (Chronic Oral): 834.55
Fathead Minnow: 491491428.77
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: 43792873079.08
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -24335.92
Log(P): -3.34
Log S: -2.39
Log(Vapor Pressure): -1442076698.44
Melting Point: 184.02
pKa Acid: -10507709.28
pKa Basic: -84525.78

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Maltose/maltodextrin-binding periplasmic protein	P0AEX9	MALE_ECOLI	Escherichia coli	3	0.7011
Maltose/maltodextrin-binding periplasmic protein	P0AEX9	MALE_ECOLI	Escherichia coli	3	0.7011

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