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Salaterpene B
- Family: Plantae - Celastraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@]2(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C[C@]([C@]32[C@@H]([C@@H]1C(C)(C)O3)OC(=O)/C=C/c1ccccc1)(C)O |
|---|---|
| InChI | InChI=1S/C37H42O12/c1-21(38)44-26-20-35(6,43)37-31(47-27(41)19-18-24-14-10-8-11-15-24)28(34(4,5)49-37)29(45-22(2)39)32(36(37,7)30(26)46-23(3)40)48-33(42)25-16-12-9-13-17-25/h8-19,26,28-32,43H,20H2,1-7H3/b19-18+/t26-,28-,29+,30+,31-,32+,35+,36+,37+/m1/s1 |
| InChIKey | FGNZCCJIOOFVIM-MRXYVJMVSA-N |
| Formula | C37H42O12 |
| HBA | 12 |
| HBD | 1 |
| MW | 678.73 |
| Rotatable Bonds | 8 |
| TPSA | 160.96 |
| LogP | 3.97 |
| Number Rings | 5 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 49 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.49 |
| Exact Mass | 678.27 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salacia longipes | Celastraceae | Plantae | 662028 |
Showing of synonyms
Salaterpene B
Pubchem:
102583506
Zinc:
ZINC000238786091
No compound-protein relationship available.
SMILES: c1ccccc1C=CC(=O)OC2C(CO3)CC(C(C234)CCCC4)OC(=O)c5ccccc5
Level: 2
Mol. Weight: 678.73 g/mol
SMILES: c1ccccc1C=CC(=O)OC2C(CO3)CCC(C234)CCCC4
Level: 1
Mol. Weight: 678.73 g/mol
SMILES: c1ccccc1C(=O)OC(CC(C2)CO3)C(C234)CCCC4
Level: 1
Mol. Weight: 678.73 g/mol
SMILES: C1CCCC(C123)CCC(C2)CO3
Level: 0
Mol. Weight: 678.73 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 678.73 g/mol
Anti-plasmodial
Absorption
- Caco-2 (logPapp)
- -5.2
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.18
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 86.55
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.66
- Plasma Protein Binding
- 100.28
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 9.74
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.23
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.95
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.31
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -162231.12
- Rat (Acute)
- 3.68
- Rat (Chronic Oral)
- 3.28
- Fathead Minnow
- 218.44
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 12576.93
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.94
- Log(P)
- 5.18
- Log S
- -4.81
- Log(Vapor Pressure)
- -456.45
- Melting Point
- 173.55
- pKa Acid
- 6.29
- pKa Basic
- -2.15
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7522 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7330 |