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Hugonone A
- Family: Plantae - Liliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | O=C1[C@@H]2C3=C([C@H]([C@@]1(C)O)[C@@H]1[C@@]42CC[C@@H]2[C@](C4=CC(=O)[C@]1(C)O)(C)CC[C@H](C2(C)C)O)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O |
|---|---|
| InChI | InChI=1S/C36H52O6/c1-30(2)19-10-9-18-25(33(19,6)15-13-23(30)38)27-29(40)35(8,42)26(18)28-34(7,41)24(39)17-21-32(5)14-12-22(37)31(3,4)20(32)11-16-36(21,27)28/h17,19-20,22-23,26-28,37-38,41-42H,9-16H2,1-8H3/t19-,20-,22+,23-,26-,27-,28-,32-,33-,34-,35+,36-/m0/s1 |
| InChIKey | AHKAJNLWAZYDIO-LNXXMYGKSA-N |
| Formula | C36H52O6 |
| HBA | 6 |
| HBD | 4 |
| MW | 580.81 |
| Rotatable Bonds | 0 |
| TPSA | 115.06 |
| LogP | 4.92 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.83 |
| Exact Mass | 580.38 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hugonia castaneifolia | Liliaceae | Plantae | 610148 |
| 2 | Hugonia castaneifolia | Liliaceae | Plantae | 610148 |
Showing of synonyms
Hugonone A
- Baraza LD, Joseph CC, et al. (2008). Antifungal rosane diterpenes and other constituents of Hugonia castaneifolia.. Phytochemistry,2008,69(1),200-205. [View] [PubMed]
- Mdee LK, Waibel R, et al. (1998). Rosane diterpenes and bis-dinorditerpenes from Hugonia casteneifolia.. Phytochemistry,1998,49(4),1107-1113. [View] [PubMed]
No compound-protein relationship available.
SMILES: C1CCCC(CC2)C1C(C234)=CC(=O)CC4C5C6=C(C3C(=O)C5)C7C(CC6)CCCC7
Level: 0
Mol. Weight: 580.81 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.94
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.64
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1.43
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.49
- Plasma Protein Binding
- 93.48
- 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
- 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
- Non-Inhibitor
Excretion
- Clearance
- 6.95
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.89
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.98
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.87
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -6502.18
- Rat (Acute)
- 3.71
- Rat (Chronic Oral)
- 2.41
- Fathead Minnow
- 19.24
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 395.45
- Hydration Free Energy
- -2.94
- Log(D) at pH=7.4
- 5.17
- Log(P)
- 5.31
- Log S
- -5.67
- Log(Vapor Pressure)
- -10.29
- Melting Point
- 320.1
- pKa Acid
- 5.95
- pKa Basic
- 3.78
No predicted protein targets found for this compound.