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11-hydroxyswietephragmin B
- 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)[C@@]14OC5(O[C@@]4([C@@H]([C@]3(C2OC(=O)/C(=C/C)/C)OC(=O)C)O5)C2=CC(=O)O[C@H]([C@@]2(C[C@H]1O)C)c1ccoc1)C(CC)C)O |
|---|---|
| InChI | InChI=1S/C39H48O14/c1-10-19(3)29(44)49-30-33(7)18-35(45)34(8,23(33)14-26(42)46-9)38-25(41)16-32(6)24(15-27(43)48-28(32)22-12-13-47-17-22)36(38)31(37(30,35)50-21(5)40)51-39(52-36,53-38)20(4)11-2/h10,12-13,15,17,20,23,25,28,30-31,41,45H,11,14,16,18H2,1-9H3/b19-10+/t20?,23-,25+,28-,30?,31-,32+,33+,34+,35+,36+,37-,38-,39?/m0/s1 |
| InChIKey | MFOZCKGZOGEHTP-COHPPJACSA-N |
| Formula | C39H48O14 |
| HBA | 14 |
| HBD | 2 |
| MW | 740.8 |
| Rotatable Bonds | 8 |
| TPSA | 186.49 |
| LogP | 3.73 |
| Number Rings | 8 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 53 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.69 |
| Exact Mass | 740.3 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Swietenia mahogani | Meliaceae | Plantae | 459165 |
Showing of synonyms
11-hydroxyswietephragmin B
No compound-protein relationship available.
SMILES: c1occc1C2OC(=O)C=C3C2CCC4(C356)C7C8C(C5OC(O6)O4)CC(C7)C8
Level: 1
Mol. Weight: 740.8 g/mol
SMILES: O1C(O2)OC3C(CC(C4)C5)C5C4C2(C136)CCC7C6=CC(=O)OC7
Level: 0
Mol. Weight: 740.8 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 740.8 g/mol
Antifeedant
Absorption
- Caco-2 (logPapp)
- -5.37
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 5.180
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1372.27
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.460
- Plasma Protein Binding
- 92.82
- 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
- 5.730
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -34.300
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.090
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.380
- 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
- -2493465.610
- Rat (Acute)
- 4.840
- Rat (Chronic Oral)
- 2.870
- Fathead Minnow
- 3152.250
- 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
- 276374.730
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 3.140
- Log(P)
- 3.74
- Log S
- -5.24
- Log(Vapor Pressure)
- -9062.15
- Melting Point
- 225.69
- pKa Acid
- -35.42
- pKa Basic
- 1.2