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6',7'-dimethyl-S-trans-marmin
- Family: Plantae - Rutaceae
- Kingdom: Plantae
- Class: Coumarin
| Canonical Smiles | CO[C@H](C(OC)(C)C)CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C |
|---|---|
| InChI | InChI=1S/C21H28O5/c1-15(6-10-19(23-4)21(2,3)24-5)12-13-25-17-9-7-16-8-11-20(22)26-18(16)14-17/h7-9,11-12,14,19H,6,10,13H2,1-5H3/b15-12+/t19-/m0/s1 |
| InChIKey | CHRNOINRXHQYBU-QZEGLACASA-N |
| Formula | C21H28O5 |
| HBA | 5 |
| HBD | 0 |
| MW | 360.45 |
| Rotatable Bonds | 9 |
| TPSA | 57.9 |
| LogP | 4.34 |
| Number Rings | 2 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.48 |
| Exact Mass | 360.19 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Afraegle paniculata | Rutaceae | Plantae | 231460 |
Showing of synonyms
6',7'-dimethyl-S-trans-marmin
No compound-protein relationship available.
SMILES: c1cccc(c12)oc(=O)cc2
Level: 0
Mol. Weight: 360.45 g/mol
Antimicrobial
Absorption
- Caco-2 (logPapp)
- -4.76
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.090
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.36
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.110
- Plasma Protein Binding
- 65.95
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.920
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 2.010
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.350
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.680
- Micronucleos
- Safe
- NR-AhR
- Toxic
- 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
- -1.450
- Rat (Acute)
- 2.230
- Rat (Chronic Oral)
- 1.520
- Fathead Minnow
- 5.180
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 411.610
- Hydration Free Energy
- -6.920
- Log(D) at pH=7.4
- 3.330
- Log(P)
- 3.8
- Log S
- -5.11
- Log(Vapor Pressure)
- -6.22
- Melting Point
- 84.66
- pKa Acid
- 8.93
- pKa Basic
- 7.56
No predicted protein targets found for this compound.