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Lacefriedelic acid
- Family: Plantae - Sapotaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | OC[C@H]1[C@@H](O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C |
|---|---|
| InChI | InChI=1S/C30H50O4/c1-25(2)11-15-30(24(33)34)16-14-28(5)22-9-10-26(3)19(18-31)20(32)7-8-21(26)27(22,4)12-13-29(28,6)23(30)17-25/h19-23,31-32H,7-18H2,1-6H3,(H,33,34)/t19-,20-,21+,22-,23-,26+,27-,28+,29-,30-/m0/s1 |
| InChIKey | NFVCGMAHIXUFBZ-VKGQNDASSA-N |
| Formula | C30H50O4 |
| HBA | 3 |
| HBD | 3 |
| MW | 474.73 |
| Rotatable Bonds | 2 |
| TPSA | 77.76 |
| LogP | 6.29 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 474.37 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Manilkara obovata | Sapotaceae | Plantae | 362719 |
Showing of synonyms
Lacefriedelic acid
No compound-protein relationship available.
SMILES: C1CCCC(CC2)C1C(C2C34)CCC3C5C(CC4)CCCC5
Level: 0
Mol. Weight: 474.73 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.51
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.770
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.86
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.780
- Plasma Protein Binding
- 93.48
- 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
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 2.870
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.710
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.440
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.910
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- -136.190
- Rat (Acute)
- 2.420
- Rat (Chronic Oral)
- 2.470
- Fathead Minnow
- 3.790
- 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
- 482.600
- Hydration Free Energy
- -2.430
- Log(D) at pH=7.4
- 4.110
- Log(P)
- 5.49
- Log S
- -5.78
- Log(Vapor Pressure)
- -9.98
- Melting Point
- 299.5
- pKa Acid
- 5.39
- pKa Basic
- 8.5
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 3 | 0.8164 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8036 |
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 3 | 0.7693 |