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(6R)-1-O-deacetylkhayanolide E
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Limonoid
| Canonical Smiles | COC(=O)[C@@]([C@@]1(C)[C@@]2(C)C[C@]3([C@]1(C)C1CC[C@@]4([C@@]5([C@]1(C3[C@H](C2=O)O5)O)CC(=O)O[C@H]4c1ccoc1)C)O)(O)C |
|---|---|
| InChI | InChI=1S/C29H36O10/c1-22-9-7-15-24(3)26(5,25(4,33)21(32)36-6)23(2)13-27(24,34)18-17(19(23)31)39-28(22,29(15,18)35)11-16(30)38-20(22)14-8-10-37-12-14/h8,10,12,15,17-18,20,33-35H,7,9,11,13H2,1-6H3/t15?,17-,18?,20+,22+,23+,24-,25+,26+,27+,28-,29+/m1/s1 |
| InChIKey | YCKKIPATAUTTDI-XSHCXDDQSA-N |
| Formula | C29H36O10 |
| HBA | 10 |
| HBD | 3 |
| MW | 544.6 |
| Rotatable Bonds | 3 |
| TPSA | 152.73 |
| LogP | 1.84 |
| Number Rings | 7 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.76 |
| Exact Mass | 544.23 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Trichilia monadelpha | Meliaceae | Plantae | 1640473 |
Showing of synonyms
(6R)-1-O-deacetylkhayanolide E
No compound-protein relationship available.
SMILES: c1occc1C(OC(=O)C2)C3CCC4C(C5C6C4C237)CC(C5)C(=O)C6O7
Level: 1
Mol. Weight: 544.6 g/mol
SMILES: O1C2C(=O)C(C3)CC(C3C2C4C156)C4CCC5COC(=O)C6
Level: 0
Mol. Weight: 544.6 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 544.6 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.43
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.750
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 0.22
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.560
- Plasma Protein Binding
- 85.96
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- Non-Inhibitor
Excretion
- Clearance
- 2.730
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.710
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.380
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.330
- 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
- -2712.750
- Rat (Acute)
- 5.170
- Rat (Chronic Oral)
- 2.660
- Fathead Minnow
- 8.310
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 411.860
- Hydration Free Energy
- -2.880
- Log(D) at pH=7.4
- 2.260
- Log(P)
- 1.87
- Log S
- -3.94
- Log(Vapor Pressure)
- -9.78
- Melting Point
- 261.77
- pKa Acid
- 5.23
- pKa Basic
- 4.37
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7617 |
| AcsD | Q93AT8 | Q93AT8_DICCH | Dickeya chrysanthemi | 3 | 0.7596 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7366 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7301 |
| NADPH-dependent oxidoreductase 2-alkenal reductase | Q39172 | AER_ARATH | Arabidopsis thaliana | 2 | 0.7289 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7268 |
| Disks large homolog 1 | Q12959 | DLG1_HUMAN | Homo sapiens | 3 | 0.7038 |
| Coagulation factor X | P00742 | FA10_HUMAN | Homo sapiens | 2 | 0.7002 |