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Anemonin
- Family: Plantae - Ranunculaceae
- Kingdom: Plantae
-
Class: Cyclic Ester
- Subclass: Butenolide
| Canonical Smiles | O=C1C=CC2(O1)CCC12C=CC(=O)O1 |
|---|---|
| InChI | InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2 |
| InChIKey | JLUQTCXCAFSSLD-UHFFFAOYSA-N |
| Formula | C10H8O4 |
| HBA | 4 |
| HBD | 0 |
| MW | 192.17 |
| Rotatable Bonds | 0 |
| TPSA | 52.6 |
| LogP | 0.48 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.4 |
| Exact Mass | 192.04 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Drymaria cordata | Caryophyllaceae | Plantae | 191453 |
| 2 | Ranunculus multifidus | Ranunculaceae | Plantae | 286943 |
Showing of synonyms
Anemonin
90921-11-2
1,7-Dioxadispiro[4.0.4.2]dodeca-3,9-diene-2,8-dione
(Rac)-Anemonin
NSC94101
Anemonine
Pulsatilla camphor
Trans-Anemonin
1,7-dioxadispiro[4.0.4?.2?]dodeca-3,9-diene-2,8-dione
1,7-DIOXADISPIRO(4.0.4.2)DODECA-3,9-DIENE-2,8-DIONE
1,-7--Dioxadispiro[4.0.4.2-]-dodeca--3,-9--diene--2,-8--dione
NSC 94101
SCHEMBL165744
CHEMBL1972777
HY-N0278A
DTXSID80871710
4,7-dioxadispiro[4.0.4^{6}.2^{5}]dodeca-1,9-diene-3,8-dione
NSC-94101
AKOS006278221
FA65773
DA-70851
NCI60_042100
CS-0018238
NS00093683
Q416699
1,7-Dioxadispiro[4.0.46.25]dodeca-3,9-diene-2,8-dione
1,7-Dioxadispiro[4.0.4~6~.2~5~]dodeca-3,9-diene-2,8-dione
- Nono RN, Nguelefack-Mbuyo EP, et al. (2016). Antioxidant C-glycosylflavones of Drymaria cordata (Linn.) Willd.. Archives of pharmacal research,2016, 39(1), 43-50. [View] [PubMed]
- Sirak B, Mann L, et al. (2021). In Vivo Antimalarial Activity of Leaf Extracts and a Major Compound Isolated from Ranunculus multifidus Forsk. Molecules, 2021, 26(20), 6179. [View] [PubMed]
CPRiL:
101597
SMILES: O=C(O1)C=CC12C3(CC2)C=CC(=O)O3
Level: 0
Mol. Weight: 192.17 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.55
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.240
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.0
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.540
- Plasma Protein Binding
- 15.27
- 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
- 6.130
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.080
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.260
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.620
- 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
- 1.390
- Rat (Acute)
- 2.610
- Rat (Chronic Oral)
- 1.850
- Fathead Minnow
- 3.930
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 290.290
- Hydration Free Energy
- -6.020
- Log(D) at pH=7.4
- 0.680
- Log(P)
- -0.77
- Log S
- -1.69
- Log(Vapor Pressure)
- -3.17
- Melting Point
- 146.04
- pKa Acid
- 5.7
- pKa Basic
- 5.95
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7016 |