Parquispiroside
- Family: Plantae - Solanaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Steroidal Saponin
| Canonical Smiles | OCC1OC(O[C@H]2CC[C@]3([C@H](C2)CCC2C3CC[C@]3([C@H]2[C@H](O)[C@H]2[C@@H]3[C@H](C)C3(O2)CC[C@H](CO3)C)C)C)C(C(C1OC1CC(CO)C(C(C1OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O)OC1OCC(C(C1O)O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C57H94O27/c1-21-7-12-57(75-19-21)22(2)33-48(84-57)39(67)34-26-6-5-24-14-25(8-10-55(24,3)27(26)9-11-56(33,34)4)76-52-44(72)41(69)46(32(18-61)80-52)77-29-13-23(15-58)35(63)50(83-51-42(70)36(64)28(62)20-74-51)47(29)81-54-45(73)49(38(66)31(17-60)79-54)82-53-43(71)40(68)37(65)30(16-59)78-53/h21-54,58-73H,5-20H2,1-4H3/t21-,22+,23?,24+,25+,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 | XVMKDOSNDSGXHO-YLWIKEPQSA-N |
| Formula | C57H94O27 |
| HBA | 27 |
| HBD | 16 |
| MW | 1211.35 |
| Rotatable Bonds | 14 |
| TPSA | 425.21 |
| LogP | -4.81 |
| Number Rings | 11 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 84 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 1210.6 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cestrum parqui | Solanaceae | Plantae | 142762 |
Showing of synonyms
- Mosad R, Ali M, et al. (2017). New cytotoxic steroidal saponins from Cestrum parqui. Phytochemistry Letters, 2017, 22, 167-173. [View]
No compound-protein relationship available.
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC(CCCC8OC9CCCCO9)C8OC(OCC1)CC1OC1CCCCO1
Level: 5
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8C(CCCC8)OC(OCC9)CC9OC1CCCCO1
Level: 4
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC(C8OC9CCCCO9)CCCC8OC1CCCCO1
Level: 4
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OC4CCCOC4)CCCC3OC5CCCCO5
Level: 4
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8CC(CCC8)OC9CCCCO9
Level: 3
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8C(CCCC8)OC9CCCCO9
Level: 3
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OC2C(OC3CCCOC3)CCCC2OC4CCCCO4
Level: 3
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OC(CCCC2)C2OC(OCC3)CC3OC4CCCCO4
Level: 3
Mol. Weight: 1211.35 g/mol
SMILES: C1OCCCC1OC2C(CCCC2)OC(OCC3)CC3OC4CCCCO4
Level: 3
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8CCCCC8
Level: 2
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCCC3
Level: 2
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC1OC2C(CCCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1211.35 g/mol
SMILES: C1OCCCC1OC2CC(CCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1211.35 g/mol
SMILES: C1OCCCC1OC2C(CCCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 1
Mol. Weight: 1211.35 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1211.35 g/mol
SMILES: C1CCCCC1OC2CCCOC2
Level: 1
Mol. Weight: 1211.35 g/mol
SMILES: C1CCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1211.35 g/mol
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 1211.35 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1211.35 g/mol
SMILES: C1CCCCC1
Level: 0
Mol. Weight: 1211.35 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.66
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 617897765.07
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 80752035394.24
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.55
- Plasma Protein Binding
- 4.81
- 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
- 0.82
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -1878109495.84
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -767.24
- 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
- -146561053945140.6
- Rat (Acute)
- 4.36
- Rat (Chronic Oral)
- 314359.84
- Fathead Minnow
- 185002067925.54
- 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
- 16484056159195.84
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -9163484.1
- Log(P)
- -1067.59
- Log S
- -1.58
- Log(Vapor Pressure)
- -542811637877.49
- Melting Point
- -162040.87
- pKa Acid
- -3955239141.78
- pKa Basic
- -31819762.53