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Swietephragmin E
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Limonoid
| Canonical Smiles | COC(=O)[C@@H]([C@@H]1[C@]2(C)[C@@]3(C[C@@]1(C)[C@@H](C3(O)[C@@H]1C34C2(CC[C@@]2(C4=CC(=O)O[C@H]2c2ccoc2)C)OC(O3)(O1)C(CC)C)OC(=O)/C(=C/C)/C)O)O |
|---|---|
| InChI | InChI=1S/C37H46O13/c1-9-18(3)26(40)47-28-31(6)17-33(42)32(7,24(31)23(39)27(41)44-8)34-13-12-30(5)21(15-22(38)46-25(30)20-11-14-45-16-20)36(34)29(35(28,33)43)48-37(49-34,50-36)19(4)10-2/h9,11,14-16,19,23-25,28-29,39,42-43H,10,12-13,17H2,1-8H3/b18-9+/t19?,23-,24+,25+,28+,29-,30-,31-,32-,33-,34?,35?,36?,37?/m1/s1 |
| InChIKey | JTGDLRQPWQUGEM-DKAIVYATSA-N |
| Formula | C37H46O13 |
| HBA | 13 |
| HBD | 3 |
| MW | 698.76 |
| Rotatable Bonds | 7 |
| TPSA | 180.42 |
| LogP | 3.16 |
| Number Rings | 8 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 50 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.7 |
| Exact Mass | 698.29 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Swietenia mahogani | Meliaceae | Plantae | 459165 |
Showing of synonyms
Swietephragmin E
Pubchem:
101396723
No compound-protein relationship available.
SMILES: c1occc1C2OC(=O)C=C3C2CCC4(C356)C7C8C(C5OC(O6)O4)CC(C7)C8
Level: 1
Mol. Weight: 698.76 g/mol
SMILES: O1C(O2)OC3C(CC(C4)C5)C5C4C2(C136)CCC7C6=CC(=O)OC7
Level: 0
Mol. Weight: 698.76 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 698.76 g/mol
Antifeedant
Absorption
- Caco-2 (logPapp)
- -5.43
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -2.380
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 380.16
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.580
- Plasma Protein Binding
- 90.82
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 4.910
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -4.490
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.330
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.930
- 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
- -692238.340
- Rat (Acute)
- 4.390
- Rat (Chronic Oral)
- 3.240
- Fathead Minnow
- 883.360
- 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
- 73631.190
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 3.220
- Log(P)
- 3.55
- Log S
- -4.58
- Log(Vapor Pressure)
- -2418.19
- Melting Point
- 224.04
- pKa Acid
- 1.24
- pKa Basic
- 2.59
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lethal(3)malignant brain tumor-like protein 1 | Q9Y468 | LMBL1_HUMAN | Homo sapiens | 3 | 0.7560 |
| Lethal(3)malignant brain tumor-like protein 1 | Q9Y468 | LMBL1_HUMAN | Homo sapiens | 3 | 0.7560 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7287 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7287 |