26-(O-beta-D-glucopyranosyl)-3beta,22,26-trihydroxyfurost-5-ene 3-O-alpha-L-rhamnopyranosyl-(1→3)-beta-D-glucopyranosyl-(1→4)-[alpha-L-rhamnopyranosyl-(1→2)]-beta-D-glucopyranoside
- Family: Plantae - Arecaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC2C1[C@@H](C(CC[C@H](COC1[C@H]([C@H]([C@@H](C(O1)CO)O)O)O)C)(O2)O)C)C)OC1[C@H]([C@H]([C@@H](C(O1)CO)OC1[C@H]([C@H]([C@@H](C(O1)CO)O)OC1[C@H]([C@H]([C@H](C(O1)C)O)O)O)O)O)OC1[C@H]([C@H]([C@H](C(O1)C)O)O)O |
|---|---|
| InChI | InChI=1S/C57H94O27/c1-21(20-74-50-42(68)41(67)37(63)31(17-58)78-50)9-14-57(73)22(2)34-30(84-57)16-29-27-8-7-25-15-26(10-12-55(25,5)28(27)11-13-56(29,34)6)77-54-49(83-52-44(70)40(66)36(62)24(4)76-52)45(71)47(33(19-60)80-54)81-53-46(72)48(38(64)32(18-59)79-53)82-51-43(69)39(65)35(61)23(3)75-51/h7,21-24,26-54,58-73H,8-20H2,1-6H3/t21-,22+,23?,24?,26+,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?/m1/s1 |
| InChIKey | KPTZPENIFKBCMR-WDXQYJROSA-N |
| Formula | C57H94O27 |
| HBA | 27 |
| HBD | 16 |
| MW | 1211.35 |
| Rotatable Bonds | 17 |
| TPSA | 425.21 |
| LogP | -4.16 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 84 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 1210.6 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Raphia farinifera | Arecaceae | Plantae | 93338 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(C7OC8CCCCO8)OCC(C7)OC(OCC9)CC9OC1CCCCO1
Level: 5
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OC7)CCC7OC(OCC8)CC8OC9CCCCO9
Level: 4
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(C7OC8CCCCO8)OCC(C7)OC9CCCCO9
Level: 4
Mol. Weight: 1211.35 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(C6OC7CCCCO7)OCC(C6)OC(OCC8)CC8OC9CCCCO9
Level: 4
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 1211.35 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(OC6)CCC6OC(OCC7)CC7OC8CCCCO8
Level: 3
Mol. Weight: 1211.35 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(C6OC7CCCCO7)OCC(C6)OC8CCCCO8
Level: 3
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC3CC(COC3)OC4CCCCO4
Level: 3
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1211.35 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1211.35 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7
Level: 2
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OC2CC(COC2)OC3CCCCO3
Level: 2
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6
Level: 1
Mol. Weight: 1211.35 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1211.35 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1211.35 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1211.35 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5
Level: 0
Mol. Weight: 1211.35 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1211.35 g/mol
Absorption
- Caco-2 (logPapp)
- -6.72
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 255809794.57
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 33431318329.4
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.65
- Plasma Protein Binding
- 45.56
- 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
- 1.17
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -777537053.48
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -317.76
- 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
- -60676236453479.64
- Rat (Acute)
- 4.03
- Rat (Chronic Oral)
- 130144.67
- Fathead Minnow
- 76590883860.73
- 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
- 6824392974101.27
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -3793672.12
- Log(P)
- -442.76
- Log S
- -1.85
- Log(Vapor Pressure)
- -224723936217.56
- Melting Point
- -65011.06
- pKa Acid
- -1637467373.05
- pKa Basic
- -13173367.31