Saponin 8
- Family: Plantae - Arecaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Oleanane-Type Saponin
| Canonical Smiles | CC(=O)OCC1O[C@@](O)(OCC2O[C@@](O)(OC(=O)[C@@H]3CC(C)(C)C[C@@H]4C3[C@H](O)C[C@@]3(C4=CCC4[C@@]3(C)CCC3[C@]4(C)CC[C@@H](C3(C)C)OC3(O[C@H](C)[C@H]([C@@H]([C@@H]3O)O)O)C3OC[C@@H]([C@H]([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/C61H98O29/c1-23-37(65)41(69)45(73)53(84-23)85-47-32(21-81-25(3)62)88-60(79,50(77)46(47)74)83-22-31-40(68)43(71)49(76)61(80,87-31)90-52(78)27-18-54(4,5)17-26-28-11-12-34-56(8)15-14-35(55(6,7)33(56)13-16-57(34,9)58(28,10)19-29(63)36(26)27)89-59(48(75)42(70)38(66)24(2)86-59)51-44(72)39(67)30(64)20-82-51/h11,23-24,26-27,29-51,53,63-77,79-80H,12-22H2,1-10H3/t23-,24-,26+,27-,29-,30+,31?,32?,33?,34?,35+,36?,37-,38-,39-,40-,41+,42+,43?,44-,45+,46?,47-,48+,49+,50+,51?,53?,56+,57-,58-,59?,60+,61-/m1/s1 |
| InChIKey | CQFXDAGTICPZQS-FXRKFJGESA-N |
| Formula | C61H98O29 |
| HBA | 29 |
| HBD | 17 |
| MW | 1295.43 |
| Rotatable Bonds | 12 |
| TPSA | 470.35 |
| LogP | -4.09 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 90 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 1294.62 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Oreopanax guatemalensis | Araliaceae | Plantae | 2951918 |
| 2 | Phoenix dactylifera | Arecaceae | Plantae | 42345 |
Showing of synonyms
- Michael HN, Salib JY and Eskander EF. (2012). Bioactivity of diosmetin glycosides isolated from the epicarp of date fruits, Phoenix dactylifera, on the biochemical profile of alloxan diabetic male rats. Phytotherapy Research,2012,27(5),699-704. [View] [PubMed]
- Meleka FR, Miyase T, et al. (2002). Triterpenoid saponins from Oreopanax guatemalensis. Phytochemistry,2002,60(2),185-195. [View] [PubMed]
No compound-protein relationship available.
SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)OC(=O)C4CCCC5C4CCC(C5=6)C7C(CC6)C8C(CC7)CC(CC8)OC9(CCCCO9)C1CCCCO1
Level: 5
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)OC(=O)C4CCCC5C4CCC(C5=6)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9
Level: 4
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C3CCCC4C3CCC(C4=5)C6C(CC5)C7C(CC6)CC(CC7)OC8(CCCCO8)C9CCCCO9
Level: 4
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C3CCCC4C3CCC(C4=5)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 1295.43 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(C=34)CCC5C4CCCC5C(=O)OC(O6)CCCC6COC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1OC(=O)C2CCCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CC(CC6)OC7(CCCCO7)C8CCCCO8
Level: 3
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C3CCCC4C3CCC(C4=5)C6C(CC5)C7C(CC6)CCCC7
Level: 2
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1OC(=O)C2CCCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1295.43 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6(CCCCO6)C7CCCCO7
Level: 2
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3
Level: 2
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1OC(=O)C2CCCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 1295.43 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 1295.43 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1295.43 g/mol
SMILES: O1CCCCC1C2CCCCO2
Level: 1
Mol. Weight: 1295.43 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1295.43 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1295.43 g/mol
Absorption
- Caco-2 (logPapp)
- -6.47
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 781522137326.36
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 102135690042678.08
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.59
- Plasma Protein Binding
- 41.58
- 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
- 1.36
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -2375445187963.77
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -969922.67
- 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
- -185371361604907200
- Rat (Acute)
- 81.29
- Rat (Chronic Oral)
- 397605324.33
- Fathead Minnow
- 233991957299377.2
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 20849137115031270
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -11590040572.91
- Log(P)
- -1349217.62
- Log S
- -1.98
- Log(Vapor Pressure)
- -686551598238734.4
- Melting Point
- -208614691.45
- pKa Acid
- -5002611093455.31
- pKa Basic
- -40245853330.75
No predicted protein targets found for this compound.