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Dendronephthol C
- Family: Animalia - Nephtheidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Ylangene-Type Sesquiterpenoid
| Canonical Smiles | CC1=CC(=O)[C@@]2(C3([C@@H]1[C@]2(O)[C@@H](CC3)C(O)(C)C)C)O |
|---|---|
| InChI | InChI=1S/C15H22O4/c1-8-7-10(16)15(19)13(4)6-5-9(12(2,3)17)14(15,18)11(8)13/h7,9,11,17-19H,5-6H2,1-4H3/t9-,11+,13?,14+,15-/m0/s1 |
| InChIKey | ZSUIULAMWIDGPD-PHJIAAKPSA-N |
| Formula | C15H22O4 |
| HBA | 4 |
| HBD | 3 |
| MW | 266.34 |
| Rotatable Bonds | 1 |
| TPSA | 77.76 |
| LogP | 0.79 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 266.15 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dendronephthya species | Nephtheidae | Animalia | 51109 |
Showing of synonyms
Dendronephthol C
- Elkhayat ES, Ibrahim SRM, et al. (2014). Dendronephthols A–C, new sesquiterpenoids from the Red Sea soft coral Dendronephthya sp.. Tetrahedron,2014,70(24),3822-3825. [View]
Pubchem:
101876353
No compound-protein relationship available.
SMILES: O=C1C=CC(C2C13)C3CCC2
Level: 0
Mol. Weight: 266.34 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.71
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.45
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.28
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.34
- Plasma Protein Binding
- 44.29
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.71
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.82
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.63
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.04
- 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
- -1.1
- Rat (Acute)
- 2.79
- Rat (Chronic Oral)
- 1.86
- Fathead Minnow
- 3.6
- 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
- 337.2
- Hydration Free Energy
- -11.43
- Log(D) at pH=7.4
- 0.55
- Log(P)
- 1.3
- Log S
- -1.68
- Log(Vapor Pressure)
- -7.06
- Melting Point
- 168.27
- pKa Acid
- 6.52
- pKa Basic
- 6.67
No predicted protein targets found for this compound.