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7-deacetyl-7-angeloyl-6alpha-hydroxyazadiradione
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Limonoid
| Canonical Smiles | C/C=C(\C(=O)O[C@@H]1[C@H](O)[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C)/C |
|---|---|
| InChI | InChI=1S/C31H38O6/c1-8-17(2)27(35)37-26-24(34)25-28(3,4)22(33)10-13-30(25,6)20-9-12-29(5)21(31(20,26)7)15-19(32)23(29)18-11-14-36-16-18/h8,10-11,13-16,20,23-26,34H,9,12H2,1-7H3/b17-8-/t20-,23-,24-,25+,26-,29-,30-,31-/m1/s1 |
| InChIKey | VTMNZBMBSIFZGN-KPEJZTSUSA-N |
| Formula | C31H38O6 |
| HBA | 6 |
| HBD | 1 |
| MW | 506.64 |
| Rotatable Bonds | 3 |
| TPSA | 93.81 |
| LogP | 5.34 |
| Number Rings | 5 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.58 |
| Exact Mass | 506.27 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quivisia papinae | Meliaceae | Plantae | — |
Showing of synonyms
7-deacetyl-7-angeloyl-6alpha-hydroxyazadiradione
- Coombes PH, Mulholland DA, et al. (2004). Quivisianthone, an evodulone limonoid from the Madagascan MeliaceaeQuivisia papinae. Phytochemistry, 2004, 65(4), 377–380. [View]
Pubchem:
101338375
Zinc:
ZINC000095910316
No compound-protein relationship available.
SMILES: c1occc1C(C(=O)C2)C(C=23)CCC4C3CCC5C4C=CC(=O)C5
Level: 1
Mol. Weight: 506.64 g/mol
SMILES: C1C(=O)CC(C=12)CCC3C2CCC4C3C=CC(=O)C4
Level: 0
Mol. Weight: 506.64 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 506.64 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.74
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.64
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.17
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.52
- Plasma Protein Binding
- 98.97
- 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
- 11.01
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.07
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.05
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.57
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- -821.47
- Rat (Acute)
- 3.31
- Rat (Chronic Oral)
- 2.11
- Fathead Minnow
- 5.32
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 464.6
- Hydration Free Energy
- -2.93
- Log(D) at pH=7.4
- 4.34
- Log(P)
- 4.41
- Log S
- -5.58
- Log(Vapor Pressure)
- -9.01
- Melting Point
- 213.98
- pKa Acid
- 8.0
- pKa Basic
- 3.13
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.8352 |
| Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial | Q33862 | Q33862_ASCSU | Ascaris suum | 3 | 0.8170 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7608 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7186 |
| 2-phospho-L-lactate transferase | Q8PVT6 | COFD_METMA | Methanosarcina mazei | 2 | 0.7166 |
| Prostaglandin F2a synthase | Q8I6L9 | Q8I6L9_TRYCR | Trypanosoma cruzi | 2 | 0.7159 |
| Flavoredoxin | Q72HI0 | Q72HI0_THET2 | Thermus thermophilus | 2 | 0.7117 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7096 |