Kalopanaxsaponin B
- Family: Araliaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Oleanane-Type Saponin
| Canonical Smiles | OCC1O[C@@](O)(OCC2O[C@@](O)(OC(=O)[C@@H]3CC(C)(C)C[C@@H]4C3CC[C@@]3(C4=CCC4[C@@]3(C)CCC3[C@]4(C)CC[C@@H]([C@@]3(C)CO)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/C59H96O28/c1-23-35(63)39(67)43(71)51(81-23)82-45-30(19-60)84-58(77,48(75)44(45)72)80-21-31-38(66)41(69)47(74)59(78,85-31)87-50(76)27-18-52(3,4)17-26-25(27)11-15-55(7)28(26)9-10-33-53(5)14-13-34(54(6,22-61)32(53)12-16-56(33,55)8)86-57(46(73)40(68)36(64)24(2)83-57)49-42(70)37(65)29(62)20-79-49/h9,23-27,29-49,51,60-75,77-78H,10-22H2,1-8H3/t23-,24-,25?,26-,27-,29+,30?,31?,32?,33?,34+,35-,36-,37-,38-,39+,40+,41?,42-,43+,44?,45-,46+,47+,48+,49?,51?,53+,54+,55-,56-,57?,58+,59-/m1/s1 |
| InChIKey | VSGWOTCNBLIVAT-OSJHJRNKSA-N |
| Formula | C59H96O28 |
| HBA | 28 |
| HBD | 18 |
| MW | 1253.39 |
| Rotatable Bonds | 12 |
| TPSA | 464.28 |
| LogP | -4.66 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 87 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 1252.61 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Oreopanax guatemalensis | Araliaceae | Plantae | 2951918 |
Showing of synonyms
SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)OC(=O)C4CCCC5C4CCC(C5=6)C7C(CC6)C8C(CC7)CC(CC8)OC9(CCCCO9)C1CCCCO1
Level: 5
Mol. Weight: 825.14 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)OC(=O)C4CCCC5C4CCC(C5=6)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9
Level: 4
Mol. Weight: 741.02 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C3CCCC4C3CCC(C4=5)C6C(CC5)C7C(CC6)CC(CC7)OC8(CCCCO8)C9CCCCO9
Level: 4
Mol. Weight: 725.02 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C3CCCC4C3CCC(C4=5)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 640.9 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(C=34)CCC5C4CCCC5C(=O)OC(O6)CCCC6COC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 640.9 g/mol
SMILES: O1CCCCC1OC(=O)C2CCCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CC(CC6)OC7(CCCCO7)C8CCCCO8
Level: 3
Mol. Weight: 610.88 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C3CCCC4C3CCC(C4=5)C6C(CC5)C7C(CC6)CCCC7
Level: 2
Mol. Weight: 540.79 g/mol
SMILES: O1CCCCC1OC(=O)C2CCCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 526.76 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6(CCCCO6)C7CCCCO7
Level: 2
Mol. Weight: 482.75 g/mol
SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3
Level: 2
Mol. Weight: 300.4 g/mol
SMILES: O1CCCCC1OC(=O)C2CCCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 426.64 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 398.63 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 200.28 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 186.25 g/mol
SMILES: O1CCCCC1C2CCCCO2
Level: 1
Mol. Weight: 170.25 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 298.51 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 86.13 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.62
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 10471645864.26
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1368521162804.94
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.6
- Plasma Protein Binding
- 41.86
- 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
- 1.26
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -31828708669.93
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -12995.95
- 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
- -2483799965315156.0
- Rat (Acute)
- 4.48
- Rat (Chronic Oral)
- 5327532.1
- Fathead Minnow
- 3135265999855.71
- 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
- 279358648022795.1
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -155295525.25
- Log(P)
- -18079.13
- Log S
- -1.56
- Log(Vapor Pressure)
- -9199138112899.17
- Melting Point
- -2791739.35
- pKa Acid
- -67030220006.42
- pKa Basic
- -539256118.16
No predicted protein targets found for this compound.