Select a section from the left sidebar
Antirrhide
- Family: Plantae - Scrophulariaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Iridoid Glycoside
| Canonical Smiles | OC[C@H]1OC(O[C@@H]2OC=CC3C2C(=C)[C@H](C3)O)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C15H22O8/c1-6-8(17)4-7-2-3-21-14(10(6)7)23-15-13(20)12(19)11(18)9(5-16)22-15/h2-3,7-20H,1,4-5H2/t7?,8-,9+,10?,11+,12-,13+,14-,15?/m0/s1 |
| InChIKey | WGRQLYJSRDDYHN-YKRQPBHJSA-N |
| Formula | C15H22O8 |
| HBA | 8 |
| HBD | 5 |
| MW | 330.33 |
| Rotatable Bonds | 3 |
| TPSA | 128.84 |
| LogP | -1.77 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.73 |
| Exact Mass | 330.13 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Linaria scariosa | Scrophulariaceae | Plantae | 1930290 |
Showing of synonyms
Antirrhide
No compound-protein relationship available.
SMILES: C=C1CCC(C12)C=COC2OC3CCCCO3
Level: 1
Mol. Weight: 330.33 g/mol
SMILES: C=C1CCC(C12)C=COC2
Level: 0
Mol. Weight: 330.33 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 330.33 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.06
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.74
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.44
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.86
- Plasma Protein Binding
- 41.89
- 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
- 1.03
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.33
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.35
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.2
- 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
- -4.83
- Rat (Acute)
- 2.51
- Rat (Chronic Oral)
- 2.84
- Fathead Minnow
- 2.89
- 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
- 421.65
- Hydration Free Energy
- -17.94
- Log(D) at pH=7.4
- 0.11
- Log(P)
- -1.45
- Log S
- -0.52
- Log(Vapor Pressure)
- -12.07
- Melting Point
- 146.46
- pKa Acid
- 6.29
- pKa Basic
- 4.56
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7860 |
| Raucaffricine-O-beta-D-glucosidase | Q9SPP9 | RG1_RAUSE | Rauvolfia serpentina | 4 | 0.7618 |
| S-adenosylmethionine decarboxylase proenzyme | P17707 | DCAM_HUMAN | Homo sapiens | 3 | 0.7135 |