22-O-methyl-parvispinoside B
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Steroidal Glycoside
| Canonical Smiles | OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@H](C2)CC[C@@H]2[C@H]3CC[C@@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@](O2)(OC)CC[C@@H](CO[C@H]2O[C@@H](CO)[C@@H](C([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C57H96O28/c1-22(20-75-50-44(71)40(67)37(64)31(16-58)78-50)8-13-57(74-5)23(2)35-30(85-57)15-28-26-7-6-24-14-25(9-11-55(24,3)27(26)10-12-56(28,35)4)77-52-46(73)42(69)47(34(19-61)81-52)82-54-49(84-53-45(72)41(68)38(65)32(17-59)79-53)48(39(66)33(18-60)80-54)83-51-43(70)36(63)29(62)21-76-51/h22-54,58-73H,6-21H2,1-5H3/t22-,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+/m0/s1 |
| InChIKey | QOKZNLCOQRNCTQ-JLBXZVEESA-N |
| Formula | C57H96O28 |
| HBA | 28 |
| HBD | 16 |
| MW | 1229.37 |
| Rotatable Bonds | 19 |
| TPSA | 434.44 |
| LogP | -4.84 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 85 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 1228.61 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Tribulus species | Tribulaceae | Plantae | 43873 |
| 2 | Tribulus parvispinus | Zygophyllaceae | Plantae | 2603131 |
Showing of synonyms
- Perrone A, Plaza A, et al. (2005). Cytotoxic furostanol saponins and a megastigmane glucoside from Tribulus parvispinus. Journal of Natural Products,2005,68(10),1549-1553. [View] [PubMed]
- Hamed AI, Janda B, et al. (2012). Profiles of steroidal saponins from the aerial parts of Tribulus pentandrus, T. megistopterus subsp. pterocarpus and T. parvispinus by LC-ESI-MS/MS. Phytochemical Analysis,2012,23(6),613-621. [View] [PubMed]
No compound-protein relationship available.
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8OCCC(OC9CCCCO9)C8OC1CCCCO1
Level: 5
Mol. Weight: 1229.37 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC(OCCC8)C8OC9CCCCO9
Level: 4
Mol. Weight: 1229.37 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC(OCC8)CC8OC9CCCCO9
Level: 4
Mol. Weight: 1229.37 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 4
Mol. Weight: 1229.37 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 1229.37 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 1229.37 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC(OCC7)CC7OC8CCCCO8
Level: 3
Mol. Weight: 1229.37 g/mol
SMILES: O1CCCCC1OC2C(OC3CCCCO3)CCOC2OC4CCCOC4
Level: 3
Mol. Weight: 1229.37 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1229.37 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7
Level: 2
Mol. Weight: 1229.37 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1229.37 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1229.37 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1229.37 g/mol
SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 1229.37 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1229.37 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1229.37 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1229.37 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1229.37 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1229.37 g/mol
Absorption
- Caco-2 (logPapp)
- -6.62
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 27311647904.370
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 3569309844147.89
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.660
- Plasma Protein Binding
- 57.36
- 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
- 1.390
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -83014083214.080
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -33896.010
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.050
- 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
- -6478125737141962.000
- Rat (Acute)
- 4.560
- Rat (Chronic Oral)
- 13895012.360
- Fathead Minnow
- 8177259954067.830
- 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
- 728609560493669.500
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -405034215.880
- Log(P)
- -47152.78
- Log S
- -1.88
- Log(Vapor Pressure)
- -23992741666480.04
- Melting Point
- -7287574.88
- pKa Acid
- -174825004801.0
- pKa Basic
- -1406461670.43
No predicted protein targets found for this compound.