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Hypoestenonol A
- Family: Plantae - Acanthaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Fusicoccane Diterpene
| Canonical Smiles | CC(=O)O[C@H]1C[C@H]([C@@]2([C@]1(C)CC1=C(C)C(=O)C[C@H]1C(=CC2)C)O)C(C)C |
|---|---|
| InChI | InChI=1S/C22H32O4/c1-12(2)18-10-20(26-15(5)23)21(6)11-17-14(4)19(24)9-16(17)13(3)7-8-22(18,21)25/h7,12,16,18,20,25H,8-11H2,1-6H3/t16-,18-,20-,21+,22-/m0/s1 |
| InChIKey | ZIEWISAWQHWVLY-DIMUUIPOSA-N |
| Formula | C22H32O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 360.49 |
| Rotatable Bonds | 2 |
| TPSA | 63.6 |
| LogP | 3.98 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.73 |
| Exact Mass | 360.23 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hypoestes foskalii | Acanthaceae | Plantae | 13570 |
Showing of synonyms
Hypoestenonol A
- Al Musayeib NM, Mothana RA, et al. (2014). Hypoestenonols A and B, new fusicoccane diterpenes from Hypoestes forskalei. Phytochemistry Letters,2014,10,23-27. [View]
Pubchem:
162817629
No compound-protein relationship available.
SMILES: C1C(=O)CC(C=12)C=CCC3C(C2)CCC3
Level: 0
Mol. Weight: 360.49 g/mol
Anti-plasmodial
Absorption
- Caco-2 (logPapp)
- -4.56
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.63
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.34
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.89
- Plasma Protein Binding
- 70.95
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 13.69
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.18
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.24
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.13
- Micronucleos
- Safe
- 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
- -2.6
- Rat (Acute)
- 2.36
- Rat (Chronic Oral)
- 1.82
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 393.7
- Hydration Free Energy
- -5.46
- Log(D) at pH=7.4
- 3.12
- Log(P)
- 4.07
- Log S
- -4.64
- Log(Vapor Pressure)
- -6.32
- Melting Point
- 154.45
- pKa Acid
- 8.62
- pKa Basic
- 4.42
No predicted protein targets found for this compound.