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Salaterpene A
- Family: Plantae - Celastraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | CC(=O)O[C@@H]1C[C@](C)(O)[C@@]23[C@]([C@H]1OC(=O)C)(C)[C@@H](OC(=O)c1ccccc1)[C@H]([C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C)OC(=O)C |
|---|---|
| InChI | InChI=1S/C35H40O12/c1-19(36)42-24-18-33(6,41)35-28(45-30(39)22-14-10-8-11-15-22)25(32(4,5)47-35)26(43-20(2)37)29(34(35,7)27(24)44-21(3)38)46-31(40)23-16-12-9-13-17-23/h8-17,24-29,41H,18H2,1-7H3/t24-,25-,26+,27+,28-,29+,33+,34+,35+/m1/s1 |
| InChIKey | RDFAUPUHTSDJSQ-HXKXUWKBSA-N |
| Formula | C35H40O12 |
| HBA | 12 |
| HBD | 1 |
| MW | 652.69 |
| Rotatable Bonds | 7 |
| TPSA | 160.96 |
| LogP | 3.57 |
| Number Rings | 5 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.51 |
| Exact Mass | 652.25 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salacia longipes | Celastraceae | Plantae | 662028 |
Showing of synonyms
Salaterpene A
Pubchem:
102583505
Zinc:
ZINC000238788831
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC2C(CO3)CC(C(C234)CCCC4)OC(=O)c5ccccc5
Level: 2
Mol. Weight: 652.69 g/mol
SMILES: c1ccccc1C(=O)OC2C(CO3)CCC(C234)CCCC4
Level: 1
Mol. Weight: 652.69 g/mol
SMILES: c1ccccc1C(=O)OC(CC(C2)CO3)C(C234)CCCC4
Level: 1
Mol. Weight: 652.69 g/mol
SMILES: C1CCCC(C123)CCC(C2)CO3
Level: 0
Mol. Weight: 652.69 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 652.69 g/mol
Anti-plasmodial
Absorption
- Caco-2 (logPapp)
- -5.24
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.55
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 31.98
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.55
- Plasma Protein Binding
- 99.08
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-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
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 9.16
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.77
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.98
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.73
- 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
- -63226.93
- Rat (Acute)
- 3.84
- Rat (Chronic Oral)
- 3.18
- Fathead Minnow
- 96.52
- 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
- 1930.0
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.73
- Log(P)
- 4.89
- Log S
- -4.7
- Log(Vapor Pressure)
- -106.5
- Melting Point
- 170.56
- pKa Acid
- 7.55
- pKa Basic
- -2.37
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 3 | 0.7376 |