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Quivisianolide A
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)/C(=C/C)/C)[C@]2(C(=O)[C@]1(C)[C@@]13O[C@@H]1C[C@@]1([C@H]([C@]43[C@@H]2O4)CC(=O)O[C@H]1c1ccoc1)C)O |
|---|---|
| InChI | InChI=1S/C32H38O11/c1-8-15(2)23(35)41-25-27(3,4)17(11-20(33)38-7)29(6)24(36)30(25,37)26-31(43-26)18-12-21(34)40-22(16-9-10-39-14-16)28(18,5)13-19-32(29,31)42-19/h8-10,14,17-19,22,25-26,37H,11-13H2,1-7H3/b15-8+/t17-,18+,19+,22-,25-,26+,28+,29+,30-,31+,32-/m0/s1 |
| InChIKey | MSDCRZJHDWGRGS-XOISZETOSA-N |
| Formula | C32H38O11 |
| HBA | 11 |
| HBD | 1 |
| MW | 598.65 |
| Rotatable Bonds | 5 |
| TPSA | 154.4 |
| LogP | 2.99 |
| Number Rings | 7 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.69 |
| Exact Mass | 598.24 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quivisia papinae | Meliaceae | Plantae | — |
Showing of synonyms
Quivisianolide A
- Coombes PH, Mulholland DA, et al. (2005). Mexicanolide limonoids from the Madagascan MeliaceaeQuivisia papinae. Phytochemistry, 2005, 66(10), 1100–1107. [View]
No compound-protein relationship available.
SMILES: C1CCC(C2O3)C(=O)C1C4(C235)C(O4)CC6C5CC(=O)OC6c7ccoc7
Level: 1
Mol. Weight: 598.65 g/mol
SMILES: C1CCC(C2O3)C(=O)C1C4(C235)C(O4)CC6C5CC(=O)OC6
Level: 0
Mol. Weight: 598.65 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 598.65 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.16
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.760
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 11.63
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.440
- Plasma Protein Binding
- 53.17
- 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
- Non-Inhibitor
Excretion
- Clearance
- 9.790
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.440
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.250
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.020
- 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
- -25041.490
- Rat (Acute)
- 5.880
- Rat (Chronic Oral)
- 2.240
- Fathead Minnow
- 50.510
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 309.230
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 2.500
- Log(P)
- 2.94
- Log S
- -5.06
- Log(Vapor Pressure)
- -7.82
- Melting Point
- 221.76
- pKa Acid
- 3.98
- pKa Basic
- 1.51
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| prolyl oligopeptidase | Q9X6R4 | Q9X6R4_AERCA | Aeromonas caviae | 2 | 0.7413 |
| Mycocyclosin synthase | P9WPP7 | CP121_MYCTU | Mycobacterium tuberculosis | 2 | 0.7372 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7368 |
| Carminomycin 4-O-methyltransferase DnrK | Q06528 | DNRK_STRPE | Streptomyces peucetius | 3 | 0.7291 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7215 |
| NAD-capped RNA hydrolase NudC | P32664 | NUDC_ECOLI | Escherichia coli | 2 | 0.7206 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 2 | 0.7206 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 2 | 0.7153 |
| Coagulation factor X | P00742 | FA10_HUMAN | Homo sapiens | 2 | 0.7066 |
| L-lactate dehydrogenase A chain | P13491 | LDHA_RABIT | Oryctolagus cuniculus | 2 | 0.7004 |