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Senkyunolide A
- Family: Plantae - Apiaceae
- Kingdom: Plantae
-
Class: Benzolactone
- Subclass: Phthalide
| Canonical Smiles | CCCC[C@@H]1OC(=O)C2=C1CCC=C2 |
|---|---|
| InChI | InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1 |
| InChIKey | ZPIKVDODKLJKIN-NSHDSACASA-N |
| Formula | C12H16O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 192.26 |
| Rotatable Bonds | 3 |
| TPSA | 26.3 |
| LogP | 2.75 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.58 |
| Exact Mass | 192.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Apium graveolens | Apiaceae | Plantae | 4045 |
Showing of synonyms
Senkyunolide A
63038-10-8
Senkyunolide
Sedanenolide
(S)-Sedanenolide
(-)-Sedanenolide
UNII-74QZK813SO
74QZK813SO
1(3H)-Isobenzofuranone, 3-butyl-4,5-dihydro-, (S)-
DTXSID40212322
1(3H)-Isobenzofuranone, 3-butyl-4,5-dihydro-, (3S)-
(3S)-3-BUTYL-4,5-DIHYDRO-2-BENZOFURAN-1(3H)-ONE
DTXCID40134813
(S)-3-Butyl-4,5-dihydroisobenzofuran-1(3H)-one
(3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
(3S)-3-Butyl-4,5-dihydro-1(3H)-isobenzofuranone
Senkyunolide-A
SCHEMBL13053469
CHEBI:179916
ZPIKVDODKLJKIN-NSHDSACASA-N
HY-N0743
MFCD16660665
S9513
AKOS032949093
FS73836
MS-23041
CS-0009775
C17853
(3S)-3-butyl-4,5-dihydro-3H-2-benzouran-1-one
Q27266299
(3S)-3-butyl-1,3,4,5-tetrahydro-2-benzofuran-1-one
1(3H)-Isobenzofuranone, 3-butyl-4,5-dihydro-, (-)-
Pubchem:
3085257
Cas:
63038-10-8
Zinc:
ZINC000005822220
Chebi:
179916
Nmrshiftdb2:
60019704
Comptox:
DTXSID40212322
CPRiL:
32970
SMILES: O=C1OCC(=C12)CCC=C2
Level: 0
Mol. Weight: 192.26 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.78
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.46
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.03
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.62
- Plasma Protein Binding
- 44.91
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-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
- 4.53
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.57
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.19
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.51
- 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
- 0.91
- Rat (Acute)
- 2.15
- Rat (Chronic Oral)
- 2.1
- Fathead Minnow
- 3.99
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 290.01
- Hydration Free Energy
- -4.22
- Log(D) at pH=7.4
- 2.7
- Log(P)
- 2.68
- Log S
- -3.03
- Log(Vapor Pressure)
- -2.8
- Melting Point
- 16.34
- pKa Acid
- 8.39
- pKa Basic
- 6.28
| 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 | 0.8598 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8376 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.8231 |
| Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 3 | 0.8032 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.8025 |
| 3-ketosteroid dehydrogenase | Q9RA02 | Q9RA02_RHOER | Rhodococcus erythropolis | 2 | 0.7925 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7866 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7865 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7854 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7543 |
| Peroxisome proliferator-activated receptor gamma | P37231 | PPARG_HUMAN | Homo sapiens | 2 | 0.7512 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7357 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7345 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7305 |
| Aldo-keto reductase family 1 member C3 | P42330 | AK1C3_HUMAN | Homo sapiens | 2 | 0.7268 |
| Carnitine O-acetyltransferase | P47934 | CACP_MOUSE | Mus musculus | 2 | 0.7164 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7072 |
| Cellular retinoic acid-binding protein 2 | P29373 | RABP2_HUMAN | Homo sapiens | 2 | 0.7069 |
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 2 | 0.7026 |