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3-O-[beta- D-xylopyranosyl-(1→2)-beta-D-fucopyranosyl-(1→6)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-21-O-[2-aminobenzoyl]- 28-O-(alpha-L-arabinofuranosyl-(1→4)-[beta-D-glucopyranosyl(1→3)]- alpha-L-rhamnopyranosyl-(1→2)-beta-D-glucopyranosylacacic acid

Family: Plantae - Leguminosae/Fabaceae
Kingdom: Plantae
Class: Saponin

Canonical Smiles	OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)c4ccccc4N)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO
InChI	InChI=1S/C79H122N2O37/c1-29-47(88)55(96)63(116-67-57(98)48(89)36(86)27-104-67)71(106-29)105-28-40-52(93)53(94)46(81-31(3)85)66(111-40)113-44-18-19-76(8)41(75(44,6)7)17-20-77(9)42(76)16-15-33-34-21-74(4,5)45(112-65(102)32-13-11-12-14-35(32)80)23-79(34,43(87)22-78(33,77)10)73(103)118-72-64(56(97)50(91)38(25-83)110-72)117-70-60(101)62(115-69-59(100)54(95)49(90)37(24-82)108-69)61(30(2)107-70)114-68-58(99)51(92)39(26-84)109-68/h11-15,29-30,34,36-64,66-72,82-84,86-101H,16-28,80H2,1-10H3,(H,81,85)/t29-,30+,34+,36-,37-,38-,39+,40-,41+,42-,43-,44+,45+,46-,47+,48+,49-,50-,51+,52-,53-,54+,55+,56+,57-,58-,59-,60+,61+,62+,63-,64-,66+,67+,68+,69+,70+,71-,72+,76+,77-,78-,79-/m1/s1
InChIKey	CULDVLACEXGGFA-BIBURLQTSA-N
Formula	C₇₉H₁₂₂N₂O₃₇
HBA	38
HBD	21
MW	1691.82
Rotatable Bonds	21
TPSA	612.08
LogP	-5.7
Number Rings	13
Number Aromatic Rings	1
Heavy Atom Count	118
Formal Charge	0
Fraction CSP3	0.86
Exact Mass	1690.77
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Albizia grandibracteata	Leguminosae/Fabaceae	Plantae	289395

Showing of synonyms

Krief S, Thoison O, et al. (2005). Triterpenoid saponin anthranilates from Albizia grandibracteata leaves ingested by primates in Uganda.. Journal of natural products,2005,68(6),897-903. [View] [PubMed]

Pubchem: 44584019

Chembl: CHEMBL504010

No compound-protein relationship available.

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCC(C5)OC(=O)c7ccccc7)C=8C(CC6)C9C(CC8)C1C(CC9)CC(CC1)OC(O1)CCCC1COC(OCCC1)C1OC1CCCCO1

Level: 8

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(CCC(C4)OC(=O)c6ccccc6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC(OCCC1)C1OC1CCCCO1

Level: 7

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCC(C5)OC(=O)c7ccccc7)C=8C(CC6)C9C(CC8)C1C(CC9)CC(CC1)OC(O1)CCCC1COC1CCCCO1

Level: 7

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCC(C4)OC(=O)c6ccccc6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC(OCCC1)C1OC1CCCCO1

Level: 7

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCCC6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC(OCCC1)C1OC1CCCCO1

Level: 7

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(CCC(C4)OC(=O)c6ccccc6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC1CCCCO1

Level: 6

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCC(C3)OC(=O)c5ccccc5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC(OCCC1)C1OC1CCCCO1

Level: 6

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCC(C4)OC(=O)c6ccccc6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC1CCCCO1

Level: 6

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC(OCCC1)C1OC1CCCCO1

Level: 6

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(CC5)C=4C(CCC(C6)OC(=O)c7ccccc7)C56C(=O)OC(OCCC8)C8OC(C9)OCC(OC1CCCO1)C9OC1CCCCO1

Level: 6

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCCC6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC1CCCCO1

Level: 6

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC(OCCC1)C1OC1CCCCO1

Level: 6

Mol. Weight: 1691.82 g/mol

SMILES: c1ccccc1C(=O)OC(C2)CCC(C23C(=O)OC4CCCCO4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)CCCC8COC(OCCC9)C9OC1CCCCO1

Level: 5

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCC(C3)OC(=O)c5ccccc5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC1CCCCO1

Level: 5

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(CC5)C=4C(CCC(C6)OC(=O)c7ccccc7)C56C(=O)OC(OCCC8)C8OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC1CCCCO1

Level: 5

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)CCCC8COC(OCCC9)C9OC1CCCCO1

Level: 5

Mol. Weight: 1691.82 g/mol

SMILES: c1ccccc1C(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CCCC6)C24C(=O)OC(OCCC7)C7OC(C8)OCC(OC9CCCO9)C8OC1CCCCO1

Level: 5

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(CC5)C=4C(CCC(C6)OC(=O)c7ccccc7)C56C(=O)OC(OCCC8)C8OC(OC9)CCC9OC1CCCO1

Level: 5

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC1CCCCO1

Level: 5

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCCC6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC1CCCCO1

Level: 5

Mol. Weight: 1691.82 g/mol

SMILES: c1ccccc1C(=O)OC(C2)CCC(C23C(=O)OC4CCCCO4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)CCCC8COC9CCCCO9

Level: 4

Mol. Weight: 1691.82 g/mol

SMILES: c1ccccc1C(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CCCC6)C24C(=O)OC(OCCC7)C7OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCC(C3)OC(=O)c5ccccc5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)CCCC8COC9CCCCO9

Level: 4

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)CCCC7COC(OCCC8)C8OC9CCCCO9

Level: 4

Mol. Weight: 1691.82 g/mol

SMILES: c1ccccc1C(=O)OC(C2)CCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)CCCC7COC(OCCC8)C8OC9CCCCO9

Level: 4

Mol. Weight: 1691.82 g/mol

SMILES: c1ccccc1C(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CCCC6)C24C(=O)OC(OCCC7)C7OC(OC8)CCC8OC9CCCO9

Level: 4

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 1691.82 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(C7)OCC(OC8CCCO8)C7OC9CCCCO9

Level: 4

Mol. Weight: 1691.82 g/mol

SMILES: c1ccccc1C(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CCCC6)C24C(=O)OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 1691.82 g/mol

SMILES: c1ccccc1C(=O)OC(C2)CCC(C23C(=O)OC4CCCCO4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)CCCC7COC8CCCCO8

Level: 3

Mol. Weight: 1691.82 g/mol

SMILES: c1ccccc1C(=O)OC(C2)CCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)CCCC7COC8CCCCO8

Level: 3

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1691.82 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OCC3CCCC(O3)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8

Level: 3

Mol. Weight: 1691.82 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OC7)CCC7OC8CCCO8

Level: 3

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4CCCOC4

Level: 3

Mol. Weight: 1691.82 g/mol

SMILES: c1ccccc1C(=O)OC(C2)CCC(C23C(=O)OC4CCCCO4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7

Level: 2

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7

Level: 2

Mol. Weight: 1691.82 g/mol

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

Level: 2

Mol. Weight: 1691.82 g/mol

SMILES: c1ccccc1C(=O)OC(C2)CCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7

Level: 2

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1COC(OCCC2)C2OC3CCCCO3

Level: 2

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCC1OC(COCC2)C2OC3CCCCO3

Level: 2

Mol. Weight: 1691.82 g/mol

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

Level: 1

Mol. Weight: 1691.82 g/mol

SMILES: c1ccccc1C(=O)OC(C2)CCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 1691.82 g/mol

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

Level: 1

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1691.82 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1691.82 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1691.82 g/mol

SMILES: O1CCCC1OC2CCCOC2

Level: 1

Mol. Weight: 1691.82 g/mol

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

Level: 0

Mol. Weight: 1691.82 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1691.82 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1691.82 g/mol

SMILES: C1CCOC1

Level: 0

Mol. Weight: 1691.82 g/mol

Cytotoxic

Absorption

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

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: -
Fraction Unbound (Human): -
Plasma Protein Binding: -
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: -
CYP 1A2 Inhibitor: -
CYP 1A2 Substrate: -
CYP 2C19 Inhibitor: -
CYP 2C19 Substrate: -
CYP 2C9 Inhibitor: -
CYP 2C9 Substrate: -
CYP 2D6 Inhibitor: -
CYP 2D6 Substrate: -
CYP 3A4 Inhibitor: -
CYP 3A4 Substrate: -
OATP1B1: -
OATP1B3: -

Excretion

Clearance: -
Organic Cation Transporter 2: -
Half-Life of Drug: -

Toxicity

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

General Properties

Boiling Point: -
Hydration Free Energy: -
Log(D) at pH=7.4: -
Log(P): -
Log S: -
Log(Vapor Pressure): -
Melting Point: -
pKa Acid: -
pKa Basic: -

No predicted protein targets found for this compound.

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