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Swietenialide D
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Limonoid
| Canonical Smiles | CCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(=O)C2(C)OC2C)[C@]2(C)CC3[C@]([C@@]45[C@]1(OC(O4)(C)O3)[C@H](CC(=O)OC)[C@@](C)(C[C@H]5O)[C@H](c1ccoc1)OC(=O)C)([C@H]2CC(=O)OC)C |
|---|---|
| InChI | InChI=1S/C40H54O17/c1-11-26(43)52-32-29(46)31(53-33(47)37(7)19(2)54-37)35(5)17-25-36(6,22(35)14-27(44)48-9)40-24(42)16-34(4,30(51-20(3)41)21-12-13-50-18-21)23(15-28(45)49-10)39(32,40)56-38(8,55-25)57-40/h12-13,18-19,22-25,29-32,42,46H,11,14-17H2,1-10H3/t19?,22-,23+,24+,25?,29-,30-,31+,32+,34+,35+,36+,37?,38?,39-,40-/m0/s1 |
| InChIKey | SBOCNDPVWBAYNN-YOPGOPOFSA-N |
| Formula | C40H54O17 |
| HBA | 17 |
| HBD | 2 |
| MW | 806.86 |
| Rotatable Bonds | 11 |
| TPSA | 225.32 |
| LogP | 2.81 |
| Number Rings | 7 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 57 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.78 |
| Exact Mass | 806.34 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Swietenia mahogani | Meliaceae | Plantae | 459165 |
Showing of synonyms
Swietenialide D
- Saad MMG, Iwagawa T, et al. (2003). Swietenialides, novel ring D opened phragmalin limonoid orthoesters from Swietenia mahogani JACQ.. Tetrahedron,2003,59(40),8027-8033. [View]
No compound-protein relationship available.
SMILES: O1C(O2)OC(C3)C4CC3C(OC(=O)C5CO5)CCC2(C146)CC(CC6)Cc7ccoc7
Level: 2
Mol. Weight: 806.86 g/mol
SMILES: O1C(O2)OC(C3)C4CC3C(OC(=O)C5CO5)CCC2(C146)CCCC6
Level: 1
Mol. Weight: 806.86 g/mol
SMILES: c1occc1CC(CC2)CC3(C245)CCCC6CC4C(C6)OC(O5)O3
Level: 1
Mol. Weight: 806.86 g/mol
SMILES: C1CCCC2(C134)CCCC5CC3C(C5)OC(O4)O2
Level: 0
Mol. Weight: 806.86 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 806.86 g/mol
SMILES: C1CO1
Level: 0
Mol. Weight: 806.86 g/mol
Antifeedant
Absorption
- Caco-2 (logPapp)
- -5.34
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 27.97
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 4348.94
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.07
- Plasma Protein Binding
- 70.27
- 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
- 8.98
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -106.2
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.48
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.23
- 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
- -7896730.46
- Rat (Acute)
- 5.46
- Rat (Chronic Oral)
- 3.48
- Fathead Minnow
- 9972.97
- 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
- 883962.92
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.4
- Log(P)
- 3.4
- Log S
- -4.84
- Log(Vapor Pressure)
- -29040.17
- Melting Point
- 175.22
- pKa Acid
- -173.15
- pKa Basic
- -2.9
No predicted protein targets found for this compound.