Pentandroside F
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Steroidal Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4CC[C@@H]2[C@@H](C(CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)O)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]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C57H96O29/c1-21(20-77-51-44(73)40(69)36(65)31(15-58)79-51)5-10-28(63)22(2)25-8-9-26-24-7-6-23-13-30(29(64)14-57(23,4)27(24)11-12-56(25,26)3)78-52-47(76)43(72)48(35(19-62)83-52)84-55-50(86-54-46(75)42(71)38(67)33(17-60)81-54)49(39(68)34(18-61)82-55)85-53-45(74)41(70)37(66)32(16-59)80-53/h13,21-22,24-55,58-76H,5-12,14-20H2,1-4H3/t21-,22-,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 | VLYIKJYIZXEYKF-RAYMYPRPSA-N |
| Formula | C57H96O29 |
| HBA | 29 |
| HBD | 19 |
| MW | 1245.37 |
| Rotatable Bonds | 21 |
| TPSA | 476.67 |
| LogP | -6.58 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 86 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 1244.6 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Tribulus species | Tribulaceae | Plantae | 43873 |
| 2 | Tribulus pentandrus | Zygophyllaceae | Plantae | 1965241 |
Showing of synonyms
- 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]
- Hamed AI, Oleszek W, et al. (2004). Steroidal saponins from the aerial parts of Tribulus pentandrus Forssk. Phytochemistry,2004,65(21),2935-45. [View] [PubMed]
No compound-protein relationship available.
SMILES: O1CCCCC1OCCCCCCC(CC2)C(C23)CCC4C3CCC=5C4CCC(C5)OC(OC6)CCC6OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 5
Mol. Weight: 1245.37 g/mol
SMILES: O1CCCCC1OCCCCCCC(CC2)C(C23)CCC4C3CCC=5C4CCC(C5)OC(OC6)CCC6OC(OCCC7)C7OC8CCCCO8
Level: 4
Mol. Weight: 1245.37 g/mol
SMILES: O1CCCCC1OCCCCCCC(CC2)C(C23)CCC4C3CCC=5C4CCC(C5)OC(OC6)CCC6OC(OCC7)CC7OC8CCCCO8
Level: 4
Mol. Weight: 1245.37 g/mol
SMILES: C1CCC(C12)CCC3C2CCC=4C3CCC(C4)OC(OC5)CCC5OC6OCCC(OC7CCCCO7)C6OC8CCCCO8
Level: 4
Mol. Weight: 1245.37 g/mol
SMILES: O1CCCCC1OCCCCCCC(CC2)C(C23)CCC4C3CCC=5C4CCC(C5)OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 1245.37 g/mol
SMILES: C1CCC(C12)CCC3C2CCC=4C3CCC(C4)OC(OC5)CCC5OC(OCCC6)C6OC7CCCCO7
Level: 3
Mol. Weight: 1245.37 g/mol
SMILES: C1CCC(C12)CCC3C2CCC=4C3CCC(C4)OC(OC5)CCC5OC(OCC6)CC6OC7CCCCO7
Level: 3
Mol. Weight: 1245.37 g/mol
SMILES: O1CCCCC1OC2C(OC3CCCCO3)CCOC2OC4CCCOC4
Level: 3
Mol. Weight: 1245.37 g/mol
SMILES: O1CCCCC1OCCCCCCC(CC2)C(C23)CCC4C3CCC=5C4CCC(C5)OC6CCCCO6
Level: 2
Mol. Weight: 1245.37 g/mol
SMILES: C1CCC(C12)CCC3C2CCC=4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 1245.37 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1245.37 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1245.37 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1245.37 g/mol
SMILES: O1CCCCC1OCCCCCCC2CCC(C23)C4C(CC3)C5C(CC4)=CCCC5
Level: 1
Mol. Weight: 1245.37 g/mol
SMILES: C1CCC(C12)CCC3C2CCC=4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 1245.37 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1245.37 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1245.37 g/mol
SMILES: C1CCC(C12)CCC3C2CCC=4C3CCCC4
Level: 0
Mol. Weight: 1245.37 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1245.37 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.65
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 7523114796.350
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 983182450618.78
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.570
- Plasma Protein Binding
- 47.27
- 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
- 1.860
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -22866595425.840
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -9336.670
- 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
- Toxic
- NR-ER-LBD
- Toxic
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -1784428765542507.000
- Rat (Acute)
- 4.210
- Rat (Chronic Oral)
- 3827442.720
- Fathead Minnow
- 2252461069420.200
- 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
- 200698744738532.625
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -111568495.990
- Log(P)
- -12990.22
- Log S
- -1.38
- Log(Vapor Pressure)
- -6608909440793.46
- Melting Point
- -2005122.96
- pKa Acid
- -48156331946.96
- pKa Basic
- -387416134.28