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Salvadoraside
- Family: Plantae - Salvadoraceae
- Kingdom: Plantae
-
Class: Lignan
- Subclass: Lignan Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)C[C@H]2CO[C@@H]([C@H]2CO)c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C34H48O18/c1-44-18-6-14(7-19(45-2)31(18)51-33-28(42)26(40)24(38)22(11-36)49-33)5-16-13-48-30(17(16)10-35)15-8-20(46-3)32(21(9-15)47-4)52-34-29(43)27(41)25(39)23(12-37)50-34/h6-9,16-17,22-30,33-43H,5,10-13H2,1-4H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,33-,34-/m0/s1 |
| InChIKey | JJHDIHQKWJEDDR-AKQAFXPFSA-N |
| Formula | C34H48O18 |
| HBA | 18 |
| HBD | 9 |
| MW | 744.74 |
| Rotatable Bonds | 14 |
| TPSA | 265.14 |
| LogP | -2.38 |
| Number Rings | 5 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 52 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.65 |
| Exact Mass | 744.28 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salvadora persica | Salvadoraceae | Plantae | 4326 |
Showing of synonyms
Salvadoraside
- Ohtani K, Kasai R, et al. (1992). Lignan glycosides from stems of Salvadora persica.. Phytochemistry, 1992, 31(7), 2469-2471. [View]
No compound-protein relationship available.
SMILES: O1CCCCC1Oc(cc2)ccc2CC3CC(OC3)c4ccc(cc4)OC5CCCCO5
Level: 4
Mol. Weight: 744.74 g/mol
SMILES: c1ccccc1CC2CC(OC2)c3ccc(cc3)OC4CCCCO4
Level: 3
Mol. Weight: 744.74 g/mol
SMILES: c1ccccc1C(OC2)CC2Cc3ccc(cc3)OC4CCCCO4
Level: 3
Mol. Weight: 744.74 g/mol
SMILES: C1OCCC1Cc2ccc(cc2)OC3CCCCO3
Level: 2
Mol. Weight: 744.74 g/mol
SMILES: O1CCCC1c2ccc(cc2)OC3CCCCO3
Level: 2
Mol. Weight: 744.74 g/mol
SMILES: c1ccccc1CC2CC(OC2)c3ccccc3
Level: 2
Mol. Weight: 744.74 g/mol
SMILES: c1ccccc1OC2CCCCO2
Level: 1
Mol. Weight: 744.74 g/mol
SMILES: C1OCCC1Cc2ccccc2
Level: 1
Mol. Weight: 744.74 g/mol
SMILES: O1CCCC1c2ccccc2
Level: 1
Mol. Weight: 744.74 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 744.74 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 744.74 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 744.74 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.47
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 0.540
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 832.16
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.830
- Plasma Protein Binding
- 71.01
- 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
- 4.160
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -17.930
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.460
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.480
- 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
- -1509699.610
- Rat (Acute)
- 2.810
- Rat (Chronic Oral)
- 5.250
- Fathead Minnow
- 1912.950
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 164804.980
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -0.510
- Log(P)
- -2.75
- Log S
- -3.4
- Log(Vapor Pressure)
- -5359.77
- Melting Point
- 219.4
- pKa Acid
- -7.67
- pKa Basic
- 1.46
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Glucan 1,3-beta-glucosidase | P29717 | EXG1_CANAL | Candida albicans | 3 | 0.8898 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8875 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.8418 |
| Glucan 1,3-beta-glucosidase | P29717 | EXG1_CANAL | Candida albicans | 3 | 0.7867 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7761 |
| DNA-directed DNA polymerase | Q38087 | DPOL_BPR69 | Escherichia phage RB69 | 3 | 0.7428 |
| 14-3-3 protein gamma | P61981 | 1433G_HUMAN | Homo sapiens | 3 | 0.7340 |
| Serine/threonine-protein kinase Chk2 | O96017 | CHK2_HUMAN | Homo sapiens | 3 | 0.7321 |
| Type IV pilus retractation ATPase PilT | P24559 | PILT_PSEAE | Pseudomonas aeruginosa | 3 | 0.7264 |
| Flavin-dependent monooxygenase | Q93L51 | TETX_BACT4 | Bacteroides thetaiotaomicron | 3 | 0.7239 |
| Gag-Pol polyprotein | P05896 | POL_SIVM1 | Simian immunodeficiency virus | 3 | 0.7152 |
| Gag-Pol polyprotein | P04584 | POL_HV2RO | Human immunodeficiency virus type 2 subtype A | 3 | 0.7102 |
| DNA polymerase theta | O75417 | DPOLQ_HUMAN | Homo sapiens | 4 | 0.7066 |