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Schaftoside-2
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavone Glycoside
| Canonical Smiles | OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c(O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O |
|---|---|
| InChI | InChI=1S/C26H28O15/c27-6-13-17(32)20(35)21(36)24(40-13)15-19(34)25(41-26-22(37)16(31)11(30)7-38-26)18(33)14-10(29)5-12(39-23(14)15)8-1-3-9(28)4-2-8/h1-5,11,13,16-17,20-22,24,26-28,30-37H,6-7H2/t11-,13+,16-,17+,20-,21+,22+,24-,26+/m0/s1 |
| InChIKey | ZKXAFFOHTGOSOM-MVTIMOQRSA-N |
| Formula | C26H28O15 |
| HBA | 15 |
| HBD | 10 |
| MW | 580.5 |
| Rotatable Bonds | 5 |
| TPSA | 260.2 |
| LogP | -2.09 |
| Number Rings | 5 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 41 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.42 |
| Exact Mass | 580.14 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Premna odorata | Lamiaceae | Plantae | 1037421 |
Showing of synonyms
Schaftoside-2
No compound-protein relationship available.
SMILES: c1ccccc1-c(cc2=O)oc(c23)c(C4CCCCO4)cc(c3)OC5CCCCO5
Level: 3
Mol. Weight: 580.5 g/mol
SMILES: O=c1ccoc(c12)c(C3CCCCO3)cc(c2)OC4CCCCO4
Level: 2
Mol. Weight: 580.5 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)ccc(c3)OC4CCCCO4
Level: 2
Mol. Weight: 580.5 g/mol
SMILES: O1CCCCC1c(ccc2)c(c23)oc(cc3=O)-c4ccccc4
Level: 2
Mol. Weight: 580.5 g/mol
SMILES: O=c1ccoc(c12)ccc(c2)OC3CCCCO3
Level: 1
Mol. Weight: 580.5 g/mol
SMILES: O=c1ccoc(c12)c(ccc2)C3CCCCO3
Level: 1
Mol. Weight: 580.5 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 580.5 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 580.5 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 580.5 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 580.5 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.5
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.990
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 5.9
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.670
- Plasma Protein Binding
- 67.92
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.670
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -4.130
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.770
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.770
- 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
- -6121.070
- Rat (Acute)
- 2.440
- Rat (Chronic Oral)
- 4.900
- Fathead Minnow
- 11.640
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 624.200
- Hydration Free Energy
- -3.150
- Log(D) at pH=7.4
- -1.170
- Log(P)
- -0.8
- Log S
- -3.65
- Log(Vapor Pressure)
- -12.5
- Melting Point
- 209.85
- pKa Acid
- 1.95
- pKa Basic
- 9.47
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Histone deacetylase 4 | P56524 | HDAC4_HUMAN | Homo sapiens | 3 | 0.9335 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | O02697 | PK3CG_PIG | Sus scrofa | 5 | 0.7994 |
| Putative b-glycan phosphorylase | Q21MB1 | Q21MB1_SACD2 | Saccharophagus degradans | 4 | 0.7917 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7897 |
| Tyrosine-protein kinase Lck | P06239 | LCK_HUMAN | Homo sapiens | 3 | 0.7837 |
| Glycogen phosphorylase, muscle form | P00489 | PYGM_RABIT | Oryctolagus cuniculus | 3 | 0.7587 |
| F420-dependent NADP reductase | O29370 | FNO_ARCFU | Archaeoglobus fulgidus | 4 | 0.7571 |
| Maltose/maltodextrin-binding periplasmic protein | P0AEX9 | MALE_ECOLI | Escherichia coli | 3 | 0.7514 |
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 3 | 0.7408 |
| Tetracycline repressor protein class D | P0ACT4 | TETR4_ECOLX | Escherichia coli | 3 | 0.7403 |
| Protein ppBat | Q8A8A4 | Q8A8A4_BACTN | Bacteroides thetaiotaomicron VPI-5482 | 3 | 0.7364 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7282 |
| Tetracycline repressor protein class D | P0ACT4 | TETR4_ECOLX | Escherichia coli | 3 | 0.7282 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7154 |
| Fibroblast growth factor receptor 2 | P21802 | FGFR2_HUMAN | Homo sapiens | 3 | 0.7112 |
| Nuclear receptor subfamily 5 group A member 2 | O00482 | NR5A2_HUMAN | Homo sapiens | 4 | 0.7102 |
| Neuropilin-1 | O14786 | NRP1_HUMAN | Homo sapiens | 3 | 0.7039 |