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5,6,7,7a-tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Benzofuran
| Canonical Smiles | O=C1C=C2C(O1)(C)CCCC2(C)C |
|---|---|
| InChI | InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3 |
| InChIKey | IMKHDCBNRDRUEB-UHFFFAOYSA-N |
| Formula | C11H16O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 180.25 |
| Rotatable Bonds | 0 |
| TPSA | 26.3 |
| LogP | 2.44 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.73 |
| Exact Mass | 180.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
5,6,7,7a-tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone
BH8469LVA9
FEMA NO. 4020
5,6,7,7a-Tetrahydro-4,4,7a-trimethylbenzofuran-2(4H)-one
Dihydroactinidiolide, (+-)-
(+-)-(2,6,6,-TRIMETHYL-2-HYDROXYCYCLOHEXYLIDENE)ACETIC ACID .GAMMA.-LACTONE [FHFI]
(+-)-(2,6,6,-TRIMETHYL-2-HYDROXYCYCLOHEXYLIDENE)ACETIC ACID GAMMA-LACTONE
15356-74-8
4,4,7a-Trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one
(+/-)-dihydroactinidiolide
(2,6,6-Trimethyl-2-hydroxycyclohexylidene)acetic acid lactone
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-
4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one
MFCD06409997
( inverted exclamation markA)-Dihydroactinidiolide
Dihydroactinolide
4,4,7a-Trimethyl-5,6,7,7a-tetrahydro-4H-Benzofuran-2-one
4,5,7,7a-Tetrahydro-4,4,7a-trimethyl-2(6H)benzofuranone
4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
Dihydroactindiolide
UNII-BH8469LVA9
EINECS 239-390-4
SCHEMBL3503557
CHEMBL2271411
DIHYDROACTINIDIOLIDE [MI]
DTXSID00864588
CHEBI:176780
2-Hydroxy-2,6,6-trimethylcyclohexylideneacetic acid gamma-lactone
BDBM50595063
NSC357087
AKOS015902000
CS-W022041
DIHYDROACTINIDIOLIDE, (+/-)-
FD33930
FS-3501
HY-W041301
DA-48596
DA-52539
FD158201
SY113388
NS00051943
4,4,7a-trimethyl-6,7-dihydro-5H-1-benzouran-2-one
Q27274663
2(4H)-Benzofuranone,6,7,7a-tetrahydro-4,4,7a-trimethyl-
2-Hydroxy-2,6,6-trimethylcyclohexylidene-1-acetic acid lactone
2(4H)-Benzofuranone,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (R)-
2(4H)-Benzofuranone,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (S)-
4,4,7a-Trimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one #
(2,6,6-TRIMETHYL-2-HYDROXYCYCLOHEXYLIDENE)ACETIC ACID .GAMMA.-LACTONE
(+/-)-(2,6,6,-TRIMETHYL-2-HYDROXYCYCLOHEXYLIDENE)ACETIC ACID .GAMMA.-LACTONE [FHFI]
4 pound not4 pound not7a-Trimethyl-5 pound not6 pound not7 pound not7a-tetrahydrobenzofuran-2(4H)-one
Pubchem:
27209
Cas:
15356-74-8
Chebi:
176780
Nmrshiftdb2:
60059294
Chembl:
CHEMBL2271411
Comptox:
DTXSID00864588
No compound-protein relationship available.
SMILES: C1C(=O)OC(C=12)CCCC2
Level: 0
Mol. Weight: 180.25 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.7
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.160
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.62
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.310
- Plasma Protein Binding
- 18.32
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-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
- 8.430
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.860
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.730
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.550
- 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
- 2.570
- Rat (Acute)
- 1.710
- Rat (Chronic Oral)
- 1.610
- Fathead Minnow
- 3.770
- 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
- 235.370
- Hydration Free Energy
- -3.210
- Log(D) at pH=7.4
- 2.400
- Log(P)
- 1.75
- Log S
- -2.38
- Log(Vapor Pressure)
- -0.98
- Melting Point
- 20.12
- pKa Acid
- 10.56
- pKa Basic
- 5.87
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7707 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7398 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7338 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7296 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7250 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 2 | 0.7173 |
| Aldo-keto reductase family 1 member C1 | Q04828 | AK1C1_HUMAN | Homo sapiens | 2 | 0.7086 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7066 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7029 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7003 |