Calendulagycoside A 6′-O-n-butyl ester
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Saponin
| Canonical Smiles | CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)OC2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)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](CO)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C58H94O24/c1-9-10-21-74-47(72)45-43(71)44(79-48-40(68)37(65)34(62)28(23-59)75-48)46(81-49-41(69)38(66)35(63)29(24-60)76-49)51(80-45)78-33-14-15-55(6)31(54(33,4)5)13-16-57(8)32(55)12-11-26-27-22-53(2,3)17-19-58(27,20-18-56(26,57)7)52(73)82-50-42(70)39(67)36(64)30(25-61)77-50/h11,27-46,48-51,59-71H,9-10,12-25H2,1-8H3/t27-,28-,29+,30+,31-,32+,33-,34+,35+,36+,37+,38-,39-,40-,41+,42+,43-,44-,45-,46+,48+,49-,50?,51+,55-,56+,57+,58-/m0/s1 |
| InChIKey | MSZGEPBXRLRWRI-JAJGRKJXSA-N |
| Formula | C58H94O24 |
| HBA | 24 |
| HBD | 13 |
| MW | 1175.37 |
| Rotatable Bonds | 15 |
| TPSA | 380.2 |
| LogP | -0.68 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 82 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 1174.61 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Calendula officinalis | Asteraceae | Plantae | 41496 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 4
Mol. Weight: 1175.37 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 1175.37 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8
Level: 3
Mol. Weight: 1175.37 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6OCCC(OC7CCCCO7)C6OC8CCCCO8
Level: 3
Mol. Weight: 1175.37 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1175.37 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1175.37 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC7CCCCO7
Level: 2
Mol. Weight: 1175.37 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1175.37 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 1175.37 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1175.37 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1175.37 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1175.37 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1175.37 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1175.37 g/mol
Absorption
- Caco-2 (logPapp)
- -6.46
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 34210075.27
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 4470849353.62
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.76
- Plasma Protein Binding
- 77.62
- 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
- 1.43
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -103981828.58
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -42.51
- 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
- -8114375997552.39
- Rat (Acute)
- 3.83
- Rat (Chronic Oral)
- 17405.02
- Fathead Minnow
- 10242669981.96
- 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
- 912642438943.05
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -507323.53
- Log(P)
- -56.28
- Log S
- -2.49
- Log(Vapor Pressure)
- -30052858018.24
- Melting Point
- -6170.74
- pKa Acid
- -218982351.8
- pKa Basic
- -1761694.51
No predicted protein targets found for this compound.