ANPDB

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3-O-[beta-D-glucopyranosyl-(1→3)-beta-D-glucopyranosyl-(1→3)-alpha-L-arabinopyranosyl] oleanolic acid 28-O-[alpha-L-rhamnopyranosyl-(1→4)-beta-D-glucopyranosyl-(1→6)-beta-D-glucopyranosyl] ester

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

Canonical Smiles	OCC1O[C@@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)CC2)C(=O)O[C@@H]2OC(CO[C@@H]3OC(CO)[C@H](C([C@@H]3O)O)O[C@@H]3OC(C)[C@@H](C([C@@H]3O)O)O)[C@H](C([C@@H]2O)O)O)C)C)[C@H](C([C@@H]1O)O[C@@H]1OC(CO)[C@H](C([C@@H]1O)OC1OC[C@H]([C@H]([C@@H]1O)O)O)O)O
InChI	InChI=1S/C65H106O31/c1-25-36(70)41(75)45(79)55(87-25)93-50-31(22-68)90-53(47(81)43(50)77)86-24-32-38(72)42(76)46(80)56(91-32)96-59(84)65-17-15-60(2,3)19-27(65)26-9-10-34-62(6)13-12-35(61(4,5)33(62)11-14-64(34,8)63(26,7)16-18-65)92-57-48(82)52(40(74)29(20-66)88-57)95-58-49(83)51(39(73)30(21-67)89-58)94-54-44(78)37(71)28(69)23-85-54/h9,25,27-58,66-83H,10-24H2,1-8H3/t25?,27?,28-,29?,30?,31?,32?,33?,34?,35+,36+,37-,38-,39-,40-,41?,42?,43?,44+,45+,46+,47+,48+,49+,50-,51?,52?,53-,54?,55+,56+,57+,58+,62+,63-,64-,65+/m1/s1
InChIKey	FWZFJTSLNSCMKS-UFBIDWOVSA-N
Formula	C₆₅H₁₀₆O₃₁
HBA	31
HBD	18
MW	1383.53
Rotatable Bonds	16
TPSA	491.97
LogP	-4.72
Number Rings	11
Number Aromatic Rings	0
Heavy Atom Count	96
Formal Charge	0
Fraction CSP3	0.95
Exact Mass	1382.67
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Meryta lanceolata	Araliaceae	Plantae	310849

Showing of synonyms

Melek FR, Miyase T, et al. (2004). Further saponins from Meryta lanceolata. Phytochemistry,2004,65(7),909-914. [View] [PubMed]

Pubchem: 162972756

Nmrshiftdb2: 70066567

No compound-protein relationship available.

SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCC9)CC9OC(OCC1)CC1OC1CCCCO1

Level: 6

Mol. Weight: 1383.53 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC8)CC8OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1383.53 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1383.53 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1383.53 g/mol

SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(CC5)C=4C(CCCC6)C56C(=O)OC(O7)CCCC7COC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1383.53 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1383.53 g/mol

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

Level: 3

Mol. Weight: 1383.53 g/mol

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

Level: 3

Mol. Weight: 1383.53 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1383.53 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1383.53 g/mol

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

Level: 2

Mol. Weight: 1383.53 g/mol

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

Level: 2

Mol. Weight: 1383.53 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC7CCCCO7

Level: 2

Mol. Weight: 1383.53 g/mol

SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 1383.53 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCOCC3

Level: 2

Mol. Weight: 1383.53 g/mol

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

Level: 1

Mol. Weight: 1383.53 g/mol

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

Level: 1

Mol. Weight: 1383.53 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1383.53 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1383.53 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1383.53 g/mol

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

Level: 0

Mol. Weight: 1383.53 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1383.53 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.04
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 1139419774403420.0
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 148908735116210940

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.6
Plasma Protein Binding: 32.29
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: 1.48
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -3463279320356380.0
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -1414098384.63
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: -270262180534540080000
Rat (Acute): 217872.57
Rat (Chronic Oral): 579688893736.96
Fathead Minnow: 341148573432531400
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: 30397004828157400000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -16897700357448.07
Log(P): -1967091734.75
Log S: -2.52
Log(Vapor Pressure): -1000958077229569200
Melting Point: -304155229238.11
pKa Acid: -7293556635570874.0
pKa Basic: -58676440564185.25

No predicted protein targets found for this compound.

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