Salaterpene D
- 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)c1ccccc1)(C)[C@@H](OC(=O)c1cccnc1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C |
|---|---|
| InChI | InChI=1S/C37H39NO10/c1-22(39)44-27-20-35(4,43)37-29(46-31(40)23-13-8-6-9-14-23)26(34(2,3)48-37)19-28(45-33(42)25-17-12-18-38-21-25)36(37,5)30(27)47-32(41)24-15-10-7-11-16-24/h6-18,21,26-30,43H,19-20H2,1-5H3/t26-,27-,28+,29-,30+,35+,36-,37+/m1/s1 |
| InChIKey | AMSGQJCXOLWANE-VSTPQSDCSA-N |
| Formula | C37H39NO10 |
| HBA | 11 |
| HBD | 1 |
| MW | 657.72 |
| Rotatable Bonds | 7 |
| TPSA | 147.55 |
| LogP | 4.72 |
| Number Rings | 6 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 48 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.43 |
| Exact Mass | 657.26 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salacia longipes | Celastraceae | Plantae | 662028 |
Showing of synonyms
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC2C(CO3)CC(OC(=O)c4cccnc4)C(C235)C(CCC5)OC(=O)c6ccccc6
Level: 3
Mol. Weight: 657.72 g/mol
SMILES: c1ccccc1C(=O)OC2C(CO3)CC(C(C234)CCCC4)OC(=O)c5cccnc5
Level: 2
Mol. Weight: 657.72 g/mol
SMILES: c1ccccc1C(=O)OC(CCC2)C(C234)C(CC(C3)CO4)OC(=O)c5cccnc5
Level: 2
Mol. Weight: 657.72 g/mol
SMILES: c1ccccc1C(=O)OC2C(CO3)CCC(C234)C(CCC4)OC(=O)c5ccccc5
Level: 2
Mol. Weight: 657.72 g/mol
SMILES: c1ncccc1C(=O)OC(CC(C2)CO3)C(C234)CCCC4
Level: 1
Mol. Weight: 657.72 g/mol
SMILES: c1ccccc1C(=O)OC2C(CO3)CCC(C234)CCCC4
Level: 1
Mol. Weight: 657.72 g/mol
SMILES: c1ccccc1C(=O)OC(CCC2)C(C234)CCC(C3)CO4
Level: 1
Mol. Weight: 657.72 g/mol
SMILES: C1CCCC(C123)CCC(C2)CO3
Level: 0
Mol. Weight: 657.72 g/mol
SMILES: c1ccncc1
Level: 0
Mol. Weight: 657.72 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 657.72 g/mol
Absorption
- Caco-2 (logPapp)
- -5.03
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.96
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 105.53
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.61
- Plasma Protein Binding
- 93.39
- 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
- Non-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
- 9.15
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.58
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.37
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.54
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -195996.32
- Rat (Acute)
- 3.91
- Rat (Chronic Oral)
- 2.62
- Fathead Minnow
- 260.66
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 16130.88
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.32
- Log(P)
- 5.58
- Log S
- -4.94
- Log(Vapor Pressure)
- -571.88
- Melting Point
- 170.7
- pKa Acid
- 6.76
- pKa Basic
- -0.94
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 3 | 0.7555 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7389 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7373 |
| Amino-acid acetyltransferase | Q5FAK7 | Q5FAK7_NEIG1 | Neisseria gonorrhoeae | 2 | 0.7198 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7075 |
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 3 | 0.7000 |