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Lapiferin
- Family: Plantae - Apiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Carotene Sesquiterpene
| Canonical Smiles | C/C=C(\C(=O)O[C@H]1C[C@@]2(C)O[C@H]2[C@H]([C@@]2([C@@H]1[C@@](O)(CC2)C(C)C)C)OC(=O)C)/C |
|---|---|
| InChI | InChI=1S/C22H34O6/c1-8-13(4)19(24)27-15-11-21(7)18(28-21)17(26-14(5)23)20(6)9-10-22(25,12(2)3)16(15)20/h8,12,15-18,25H,9-11H2,1-7H3/b13-8-/t15-,16+,17+,18-,20-,21+,22+/m0/s1 |
| InChIKey | WVPPLOSRTXOZAP-TWDKUCNPSA-N |
| Formula | C22H34O6 |
| HBA | 6 |
| HBD | 1 |
| MW | 394.51 |
| Rotatable Bonds | 4 |
| TPSA | 85.36 |
| LogP | 3.16 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.82 |
| Exact Mass | 394.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ferula vesceritensis | Apiaceae | Plantae | 1514058 |
Showing of synonyms
Lapiferin
CPRiL:
55068
SMILES: C12C(O2)CCC3C(C1)CCC3
Level: 0
Mol. Weight: 394.51 g/mol
Anticancer
Absorption
- Caco-2 (logPapp)
- -5.09
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.66
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.67
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.35
- Plasma Protein Binding
- 48.01
- 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
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 14.25
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.67
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.0
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.52
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -10.73
- Rat (Acute)
- 4.26
- Rat (Chronic Oral)
- 1.56
- Fathead Minnow
- 3.95
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 380.3
- Hydration Free Energy
- -4.85
- Log(D) at pH=7.4
- 2.22
- Log(P)
- 3.34
- Log S
- -3.7
- Log(Vapor Pressure)
- -6.36
- Melting Point
- 104.62
- pKa Acid
- 6.79
- pKa Basic
- 3.49
No predicted protein targets found for this compound.