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Pentandroside A
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Steroidal Glycoside
| Canonical Smiles | OC[C@H](CC[C@@H]([C@H]([C@H]1[C@@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)O)C |
|---|---|
| InChI | InChI=1S/C38H62O13/c1-18(15-39)5-8-25(42)19(2)29-27(14-24-22-7-6-20-13-21(41)9-11-37(20,3)23(22)10-12-38(24,29)4)49-35-33(47)34(26(43)17-48-35)51-36-32(46)31(45)30(44)28(16-40)50-36/h13,18-19,22-36,39-40,42-47H,5-12,14-17H2,1-4H3/t18-,19+,22+,23-,24-,25-,26+,27-,28+,29-,30+,31-,32+,33+,34-,35-,36-,37-,38-/m0/s1 |
| InChIKey | JFQBYJFVCCPBCG-CITKZBGJSA-N |
| Formula | C38H62O13 |
| HBA | 13 |
| HBD | 8 |
| MW | 726.9 |
| Rotatable Bonds | 11 |
| TPSA | 215.83 |
| LogP | 0.8 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 51 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 726.42 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Tribulus pentandrus | Tribulaceae | Plantae | 1965241 |
| 2 | Tribulus species | Tribulaceae | Plantae | 43873 |
| 3 | Tribulus alatus | Zygophyllaceae | Plantae | 2603137 |
| 4 | Tribulus pentandrus | Zygophyllaceae | Plantae | 1965241 |
Showing of synonyms
Pentandroside A
- Mahalel UA (2012). Antibacterial sensitivity for some chemically diverse steroidal glycosides in vitro. Journal of Agricultural and Social Sciences,2012,8,24-28. [View]
- 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]
- Temraz A, El Gindi OD, et al. (2006). Steroidal saponins from the aerial parts of Tribulus alatus Del.. Phytochemistry,2006,67(10),1011-1018. [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: C1C(=O)CCC2C=1CCC3C2CCC(C34)CC(C4)OC(OCC5)CC5OC6CCCCO6
Level: 2
Mol. Weight: 726.9 g/mol
SMILES: O1CCCCC1OC(C2)CC(C23)CCC4C3CCC=5C4CCC(=O)C5
Level: 1
Mol. Weight: 726.9 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 726.9 g/mol
SMILES: C1CCC(C12)CCC3C2CCC=4C3CCC(=O)C4
Level: 0
Mol. Weight: 726.9 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 726.9 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -6.21
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -2.42
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 445.85
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.78
- Plasma Protein Binding
- 89.74
- 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
- 2.1
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -9.32
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.25
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.35
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -809642.14
- Rat (Acute)
- 4.0
- Rat (Chronic Oral)
- 4.07
- Fathead Minnow
- 1030.03
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 87980.61
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.99
- Log(P)
- 1.02
- Log S
- -2.71
- Log(Vapor Pressure)
- -2792.14
- Melting Point
- 215.82
- pKa Acid
- 1.39
- pKa Basic
- 6.24
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8316 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8316 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8016 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8016 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7545 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7545 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.7492 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.7492 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7423 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7423 |