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3-(3'-acetoxy-2'-hydroxy-2'-methyl butyryl)-cuauhtemone
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | CC(=O)OC(C(C(=O)OC1CCC2(C(C1(C)O)CC(=C(C)C)C(=O)C2)C)(OC(=O)C)C)C |
|---|---|
| InChI | InChI=1S/C24H36O8/c1-13(2)17-11-19-22(6,12-18(17)27)10-9-20(23(19,7)29)31-21(28)24(8,32-16(5)26)14(3)30-15(4)25/h14,19-20,29H,9-12H2,1-8H3 |
| InChIKey | YUZGAJITZBTXKW-UHFFFAOYSA-N |
| Formula | C24H36O8 |
| HBA | 8 |
| HBD | 1 |
| MW | 452.54 |
| Rotatable Bonds | 5 |
| TPSA | 116.2 |
| LogP | 3.04 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.75 |
| Exact Mass | 452.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Laggera tomentosa | Asteraceae | Plantae | 313966 |
Showing of synonyms
3-(3'-acetoxy-2'-hydroxy-2'-methyl butyryl)-cuauhtemone
Pubchem:
162927440
No compound-protein relationship available.
SMILES: C=C(C1)C(=O)CC(C12)CCCC2
Level: 0
Mol. Weight: 452.54 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.41
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.72
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.63
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.37
- Plasma Protein Binding
- 25.32
- 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
- 9.15
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.28
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.99
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.08
- Micronucleos
- Toxic
- 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
- -16.59
- Rat (Acute)
- 2.91
- Rat (Chronic Oral)
- 1.81
- Fathead Minnow
- 4.28
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 378.05
- Hydration Free Energy
- -4.81
- Log(D) at pH=7.4
- 2.23
- Log(P)
- 3.69
- Log S
- -3.94
- Log(Vapor Pressure)
- -6.38
- Melting Point
- 90.35
- pKa Acid
- 8.62
- pKa Basic
- 3.9
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.8996 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.8996 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7411 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7411 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.7334 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.7334 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7212 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7212 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7209 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7209 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 4 | 0.7067 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 4 | 0.7067 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7025 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7025 |