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Swietephragmin G
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Limonoid
| Canonical Smiles | COC(=O)C[C@H]1[C@@]2(C)C[C@]3([C@]1(C)C14CC[C@@]5(C(=CC(=O)O[C@H]5c5ccoc5)C54[C@@H](C3([C@H]2OC(=O)/C(=C/C)/C)O)OC(O1)(O5)C)C)O |
|---|---|
| InChI | InChI=1S/C34H40O12/c1-8-17(2)24(37)43-25-28(4)16-31(38)29(5,19(28)13-21(35)40-7)32-11-10-27(3)20(14-22(36)42-23(27)18-9-12-41-15-18)34(32)26(33(25,31)39)44-30(6,45-32)46-34/h8-9,12,14-15,19,23,25-26,38-39H,10-11,13,16H2,1-7H3/b17-8+/t19-,23-,25-,26+,27+,28+,29+,30?,31+,32?,33?,34?/m0/s1 |
| InChIKey | MPHOFXNCVDRQLR-NLJAUKRCSA-N |
| Formula | C34H40O12 |
| HBA | 12 |
| HBD | 2 |
| MW | 640.68 |
| Rotatable Bonds | 5 |
| TPSA | 160.19 |
| LogP | 3.16 |
| Number Rings | 8 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 46 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.68 |
| Exact Mass | 640.25 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Swietenia mahogani | Meliaceae | Plantae | 459165 |
Showing of synonyms
Swietephragmin G
Pubchem:
101396727
No compound-protein relationship available.
SMILES: c1occc1C2OC(=O)C=C3C2CCC4(C356)C7C8C(C5OC(O6)O4)CC(C7)C8
Level: 1
Mol. Weight: 640.68 g/mol
SMILES: O1C(O2)OC3C(CC(C4)C5)C5C4C2(C136)CCC7C6=CC(=O)OC7
Level: 0
Mol. Weight: 640.68 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 640.68 g/mol
Antifeedant
Absorption
- Caco-2 (logPapp)
- -5.37
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.540
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 55.65
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.560
- Plasma Protein Binding
- 85.82
- 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
- 5.990
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.140
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.340
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 8.270
- 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
- -103698.290
- Rat (Acute)
- 4.590
- Rat (Chronic Oral)
- 2.920
- Fathead Minnow
- 144.190
- 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
- 7328.600
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 2.970
- Log(P)
- 3.17
- Log S
- -4.83
- Log(Vapor Pressure)
- -263.17
- Melting Point
- 245.89
- pKa Acid
- 5.73
- pKa Basic
- 2.33
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7301 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7301 |
| Lethal(3)malignant brain tumor-like protein 1 | Q9Y468 | LMBL1_HUMAN | Homo sapiens | 3 | 0.7263 |
| Lethal(3)malignant brain tumor-like protein 1 | Q9Y468 | LMBL1_HUMAN | Homo sapiens | 3 | 0.7263 |