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Hypoestenone
- Family: Plantae - Acanthaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Fusicoccane Diterpene Ketone
| Canonical Smiles | CC([C@@H]1CC(=O)[C@@]2([C@@H]1CC=C(C)[C@H]1C(=C(C)C(=O)C1)C2)C)C |
|---|---|
| InChI | InChI=1S/C20H28O2/c1-11(2)14-9-19(22)20(5)10-16-13(4)18(21)8-15(16)12(3)6-7-17(14)20/h6,11,14-15,17H,7-10H2,1-5H3/t14-,15-,17+,20-/m0/s1 |
| InChIKey | RQBPREVSQRPKAH-COCVIAQXSA-N |
| Formula | C20H28O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 300.44 |
| Rotatable Bonds | 1 |
| TPSA | 34.14 |
| LogP | 4.5 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.7 |
| Exact Mass | 300.21 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hypoestes foskalii | Acanthaceae | Plantae | 13570 |
Showing of synonyms
Hypoestenone
CHEMBL477737
BDBM50532223
(3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione
- 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]
No compound-protein relationship available.
SMILES: C1C(=O)CC(C=12)C=CCC3C(C2)C(=O)CC3
Level: 0
Mol. Weight: 300.44 g/mol
Anti-plasmodial
Absorption
- Caco-2 (logPapp)
- -4.55
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.66
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.57
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.43
- Plasma Protein Binding
- 69.27
- 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
- 13.31
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.93
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.06
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.62
- 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
- 0.5
- Rat (Acute)
- 1.92
- Rat (Chronic Oral)
- 1.71
- Fathead Minnow
- 4.11
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 378.58
- Hydration Free Energy
- -4.46
- Log(D) at pH=7.4
- 3.19
- Log(P)
- 4.66
- Log S
- -4.38
- Log(Vapor Pressure)
- -5.44
- Melting Point
- 125.89
- pKa Acid
- 8.73
- pKa Basic
- 3.69
No predicted protein targets found for this compound.