Saponin 17
- Family: Plantae - Araliaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Oleanane-Type Saponin
| Canonical Smiles | OC[C@]1(C)[C@H](CC[C@]2(C1CC[C@@]1(C2CC=C2[C@@]1(C)CCC1[C@H]2CC(C[C@H]1C(=O)O[C@]1(O)OC(CO[C@]2(O)OC(COC(=O)C)[C@H](C([C@@H]2O)O)OC2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O)(C)C)C)C)OC1(O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)C1OC[C@@H]([C@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C61H98O29/c1-24-37(65)41(69)45(73)53(84-24)85-47-33(21-81-26(3)63)88-60(79,50(77)46(47)74)83-22-32-40(68)43(71)49(76)61(80,87-32)90-52(78)29-19-54(4,5)18-28-27(29)12-16-57(8)30(28)10-11-35-55(6)15-14-36(56(7,23-62)34(55)13-17-58(35,57)9)89-59(48(75)42(70)38(66)25(2)86-59)51-44(72)39(67)31(64)20-82-51/h10,24-25,27-29,31-51,53,62,64-77,79-80H,11-23H2,1-9H3/t24-,25-,27?,28-,29-,31+,32?,33?,34?,35?,36+,37-,38-,39-,40-,41+,42+,43?,44-,45+,46?,47-,48+,49+,50+,51?,53?,55+,56+,57-,58-,59?,60+,61-/m1/s1 |
| InChIKey | BAXKYNXVPZUFNP-UFYBABIJSA-N |
| Formula | C61H98O29 |
| HBA | 29 |
| HBD | 17 |
| MW | 1295.43 |
| Rotatable Bonds | 13 |
| 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 |
Showing of synonyms
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
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.42
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 604516948149.51
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 79003276050591.66
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.58
- Plasma Protein Binding
- 39.6
- 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
- 1.39
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -1837437104825.17
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -750247.41
- 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
- -143387130814737500
- Rat (Acute)
- 51.22
- Rat (Chronic Oral)
- 307552884.86
- Fathead Minnow
- 180995830343759.7
- 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
- 16127078678087718
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -8965047022.43
- Log(P)
- -1043637.67
- Log S
- -1.86
- Log(Vapor Pressure)
- -531056503475528.94
- Melting Point
- -161365314.28
- pKa Acid
- -3869584649890.24
- pKa Basic
- -31130691322.57
No predicted protein targets found for this compound.