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Zizyberanal acid
- Family: Plantae - Vitaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | OC[C@H]1CC(C2[C@@]1(C)C1CCC3[C@]([C@@]1(CC2)C)(CC[C@@]1(C3[C@@H](CC1)C(=C)C)C(=O)O)C(=O)O)(C)C |
|---|---|
| InChI | InChI=1S/C30H46O5/c1-17(2)19-9-12-29(24(32)33)13-14-30(25(34)35)20(23(19)29)7-8-22-27(30,5)11-10-21-26(3,4)15-18(16-31)28(21,22)6/h18-23,31H,1,7-16H2,2-6H3,(H,32,33)(H,34,35)/t18-,19+,20?,21?,22?,23?,27-,28+,29+,30-/m1/s1 |
| InChIKey | HNQFXRQBVKRLFF-UUMKRNLVSA-N |
| Formula | C30H46O5 |
| HBA | 3 |
| HBD | 3 |
| MW | 486.69 |
| Rotatable Bonds | 4 |
| TPSA | 94.83 |
| LogP | 6.01 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.87 |
| Exact Mass | 486.33 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cyphostemma adenocaule | Vitaceae | Plantae | 1236437 |
Showing of synonyms
Zizyberanal acid
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CCC4C5C(CCC5)CCC34
Level: 0
Mol. Weight: 486.69 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.44
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.210
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.78
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.510
- Plasma Protein Binding
- 81.69
- 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
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 1.680
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.080
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.580
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.350
- Micronucleos
- Safe
- 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
- -280.860
- Rat (Acute)
- 2.320
- Rat (Chronic Oral)
- 2.630
- Fathead Minnow
- 3.950
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 485.980
- Hydration Free Energy
- -2.810
- Log(D) at pH=7.4
- 1.930
- Log(P)
- 4.54
- Log S
- -5.6
- Log(Vapor Pressure)
- -11.73
- Melting Point
- 301.72
- pKa Acid
- 4.48
- pKa Basic
- 8.92
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 3 | 0.7262 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 3 | 0.7191 |
| Abscisic acid receptor PYL3 | Q9SSM7 | PYL3_ARATH | Arabidopsis thaliana | 3 | 0.7140 |