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1-epilinearin
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
-
Class: Iridoid
- Subclass: Iridoid Glycoside
| Canonical Smiles | COC(=O)C1=CO[C@@H]([C@H]2[C@@H]1CC[C@]2(C)O)O |
|---|---|
| InChI | InChI=1S/C11H16O5/c1-11(14)4-3-6-7(9(12)15-2)5-16-10(13)8(6)11/h5-6,8,10,13-14H,3-4H2,1-2H3/t6-,8-,10+,11+/m1/s1 |
| InChIKey | MQIAEBGVYNLDCT-OYYDVUBZSA-N |
| Formula | C11H16O5 |
| HBA | 5 |
| HBD | 2 |
| MW | 228.24 |
| Rotatable Bonds | 1 |
| TPSA | 75.99 |
| LogP | 0.17 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.73 |
| Exact Mass | 228.1 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Canthium subcordatum | Rubiaceae | Plantae | 2708958 |
Showing of synonyms
1-epilinearin
- Joubouhi C, Mabou F, et al. (2015). Five new iridoïd dimers from the fruits of Canthium subcordatum DC (syn. Psydrax subcordata DC). Phytochemistry Letters, 2015, 13, 348-354. [View]
No compound-protein relationship available.
SMILES: C1CCC(C12)COC=C2
Level: 0
Mol. Weight: 228.24 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.12
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.360
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.82
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.230
- Plasma Protein Binding
- 23.65
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- 1.480
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.390
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.400
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.610
- 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
- -1.740
- Rat (Acute)
- 2.370
- Rat (Chronic Oral)
- 1.930
- Fathead Minnow
- 3.670
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 291.170
- Hydration Free Energy
- -11.020
- Log(D) at pH=7.4
- 0.020
- Log(P)
- 0.49
- Log S
- -0.91
- Log(Vapor Pressure)
- -5.05
- Melting Point
- 142.84
- pKa Acid
- 7.74
- pKa Basic
- 3.64
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8484 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8149 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7854 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7843 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.7753 |