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4-oxo-19alpha-hydroxy-3,24-dinor-2,4-secoolean-12-ene-2,28-dioic acid
- Family: Plantae - Combretaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpenoid
| Canonical Smiles | OC(=O)C[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@H](O)C(C)(C)CC2)C(=O)O)C)C(=O)C |
|---|---|
| InChI | InChI=1S/C28H42O6/c1-16(29)17-9-10-27(6)19(25(17,4)15-20(30)31)8-7-18-21-22(32)24(2,3)11-13-28(21,23(33)34)14-12-26(18,27)5/h7,17,19,21-22,32H,8-15H2,1-6H3,(H,30,31)(H,33,34)/t17-,19+,21+,22-,25-,26+,27+,28-/m0/s1 |
| InChIKey | JUUXDECCNZAWHS-HNXZJSRPSA-N |
| Formula | C28H42O6 |
| HBA | 4 |
| HBD | 3 |
| MW | 474.64 |
| Rotatable Bonds | 4 |
| TPSA | 111.9 |
| LogP | 5.09 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.82 |
| Exact Mass | 474.3 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Terminalia ivorensis | Combretaceae | Plantae | 578550 |
Showing of synonyms
4-oxo-19alpha-hydroxy-3,24-dinor-2,4-secoolean-12-ene-2,28-dioic acid
Pubchem:
53393003
Zinc:
ZINC000199404586
No compound-protein relationship available.
SMILES: C1CCCC(CC2)C1C(C=23)CCC4C3CCCC4
Level: 0
Mol. Weight: 474.64 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.49
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.32
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.85
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.87
- Plasma Protein Binding
- 98.29
- 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
- 2.17
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.42
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.31
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 2.08
- 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
- -86.17
- Rat (Acute)
- 2.12
- Rat (Chronic Oral)
- 1.92
- Fathead Minnow
- 3.71
- 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
- 477.61
- Hydration Free Energy
- -2.51
- Log(D) at pH=7.4
- -0.75
- Log(P)
- 3.83
- Log S
- -4.88
- Log(Vapor Pressure)
- -13.36
- Melting Point
- 284.16
- pKa Acid
- 4.06
- pKa Basic
- 6.79
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7693 |