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Quivisianthone
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Evodulone
| Canonical Smiles | C/C=C(\C(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)OC(=O)C[C@@H]([C@@]2([C@@H]2[C@]1(C)C1=CC(=O)[C@H]([C@@]1(CC2)C)c1ccoc1)C)OC(=O)C)/C |
|---|---|
| InChI | InChI=1S/C33H42O9/c1-9-17(2)29(38)41-28-26(37)27-30(4,5)42-24(36)15-23(40-18(3)34)33(27,8)21-10-12-31(6)22(32(21,28)7)14-20(35)25(31)19-11-13-39-16-19/h9,11,13-14,16,21,23,25-28,37H,10,12,15H2,1-8H3/b17-9-/t21-,23-,25+,26+,27-,28+,31+,32+,33-/m0/s1 |
| InChIKey | ZNCUKAYDXAEZCT-QYUGGCOGSA-N |
| Formula | C33H42O9 |
| HBA | 9 |
| HBD | 1 |
| MW | 582.69 |
| Rotatable Bonds | 4 |
| TPSA | 129.34 |
| LogP | 4.83 |
| Number Rings | 5 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.64 |
| Exact Mass | 582.28 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quivisia papinae | Meliaceae | Plantae | — |
Showing of synonyms
Quivisianthone
- Coombes PH, Mulholland DA, et al. (2004). Quivisianthone, an evodulone limonoid from the Madagascan MeliaceaeQuivisia papinae. Phytochemistry, 2004, 65(4), 377–380. [View]
No compound-protein relationship available.
SMILES: c1occc1C(C(=O)C2)C(C=23)CCC4C3CCC5C4CCC(=O)OC5
Level: 1
Mol. Weight: 582.69 g/mol
SMILES: C1C(=O)CC(C=12)CCC3C2CCC4C3CCC(=O)OC4
Level: 0
Mol. Weight: 582.69 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 582.69 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.08
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.78
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1.26
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.86
- Plasma Protein Binding
- 88.72
- 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
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 10.39
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.48
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.08
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.95
- 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
- -6646.26
- Rat (Acute)
- 4.04
- Rat (Chronic Oral)
- 2.33
- Fathead Minnow
- 20.33
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 383.55
- Hydration Free Energy
- -2.9
- Log(D) at pH=7.4
- 3.32
- Log(P)
- 3.81
- Log S
- -5.61
- Log(Vapor Pressure)
- -11.59
- Melting Point
- 230.23
- pKa Acid
- 7.97
- pKa Basic
- 3.01
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial | Q33862 | Q33862_ASCSU | Ascaris suum | 3 | 0.7769 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7734 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7465 |
| Prostaglandin F2a synthase | Q8I6L9 | Q8I6L9_TRYCR | Trypanosoma cruzi | 2 | 0.7327 |
| L-lactate dehydrogenase A chain | P04642 | LDHA_RAT | Rattus norvegicus | 2 | 0.7313 |
| Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | Q8N5Z0 | AADAT_HUMAN | Homo sapiens | 2 | 0.7235 |
| Phenylpyruvate C(3)-methyltransferase | Q643C8 | MPPJ_STRHY | Streptomyces hygroscopicus | 2 | 0.7234 |
| D-alanyl-D-alanine carboxypeptidase | P15555 | DAC_STRSR | Streptomyces sp | 2 | 0.7125 |