Select a section from the left sidebar
Aconitic acid
- Family: Plantae - Dracaenaceae
- Kingdom: Plantae
- Class: Tricarboxylic Acid
| Canonical Smiles | OC(=O)C/C(=C\C(=O)O)/C(=O)O |
|---|---|
| InChI | InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ |
| InChIKey | GTZCVFVGUGFEME-HNQUOIGGSA-N |
| Formula | C6H6O6 |
| HBA | 3 |
| HBD | 3 |
| MW | 174.11 |
| Rotatable Bonds | 4 |
| TPSA | 111.9 |
| LogP | -0.44 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.17 |
| Exact Mass | 174.02 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sansevieria trifasciata | Dracaenaceae | Plantae | 39534 |
Showing of synonyms
Aconitic acid
Trans-Aconitic acid
4023-65-8
(E)-prop-1-ene-1,2,3-tricarboxylic acid
Trans-Aconitate
(E)-1-Propene-1,2,3-tricarboxylic acid
(E)-Aconitic acid
Aconitic acid, (E)-
ACONITIC ACID, TRANS
(1E)-prop-1-ene-1,2,3-tricarboxylic acid
Aconitic acid, trans-
1-Propene-1,2,3-tricarboxylic acid, (1E)-
MFCD00002721
Aconitate
Trans-Propene-1,2,3-tricarboxylic acid
CHEMBL153658
(1E)-1-propene-1,2,3-tricarboxylic acid
DTXSID1048706
CHEBI:32806
7DB37960CW
NSC43980
NSC-43980
DTXCID8028632
1-Propene-1,2,3-tricarboxylic acid
TRA
Trans Aconitic acid
CAS-4023-65-8
1-Propene-1,trans-2,3-tricarboxylic acid
1-Propene-1,2,3-tricarboxylic acid, (E)-
NSC7616
1-Propene-1,3-tricarboxylic acid
UNII-7DB37960CW
Transaconitic acid
NCGC00182966-01
EINECS 223-688-6
NSC 43980
Spectrum5_000568
Trans-Aconitic acid, 98%
BSPBio_003135
SPECTRUM310001
SCHEMBL219037
Trans-Aconitic acid (Standard)
HY-W016813R
STR02775
FEMA NO. 2010, E-
Tox21_113103
BDBM50036212
CCG-38436
NCGC00013082
S3090
Trans-Aconitic acid, >=98%, FCC
AKOS000490916
Tox21_113103_1
(1E)1-Propene-1,2,3-tricarboxylate
CS-W017529
FA52485
HY-W016813
SDCCGMLS-0066594.P001
NCGC00013082-02
NCGC00013082-03
NCGC00013082-04
NCGC00095868-01
NCGC00095868-02
(1E)-Prop-1-ene-1,2,3-tricarboxylic
AC-10006
(1E)1-Propene-1,2,3-tricarboxylic acid
(E)-prop-1-ene-1,2,3-tricarboxylicacid
1-Propene-1,3-tricarboxylic acid, (E)-
1-Propene-1-trans-2,3-tricarboxylic acid
1-trans-Propene-1,2,3-tricarboxylic acid
Trans-1-Propene-1,2,3-tricarboxylic acid
A0127
NS00001021
C02341
D78372
EN300-7397726
SR-05000002405
SR-05000002405-1
Q27104227
Trans-Aconitic acid 1-Propene-1,2,3-tricarboxylic acid
3E5FE8F1-643F-407E-841A-8FF4E837F331
1,2,3-Propenetricarboxylic acid
Pubchem:
444212
Cas:
4023-65-8
Gnps:
CCMSLIB00005759071
Zinc:
ZINC000004501392
Kegg Ligand:
C02341
Chebi:
32806
Nmrshiftdb2:
60021715
Metabolights:
MTBLC32806
Chembl:
CHEMBL153658
Comptox:
DTXSID1048706
Bindingdb:
50036212
CPRiL:
83196
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.9
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.12
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.47
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- -0.09
- Plasma Protein Binding
- 14.26
- 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
- -1.02
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.88
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.95
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.68
- 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
- 3.3
- Rat (Acute)
- 1.9
- Rat (Chronic Oral)
- 2.48
- Fathead Minnow
- 3.69
- 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
- 315.97
- Hydration Free Energy
- -7.56
- Log(D) at pH=7.4
- -5.17
- Log(P)
- -0.27
- Log S
- -0.11
- Log(Vapor Pressure)
- -7.01
- Melting Point
- 185.62
- pKa Acid
- 2.44
- pKa Basic
- 9.57
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| RNA-directed RNA polymerase | P11124 | RDRP_BPPH6 | Pseudomonas phage phi6 | 3 | 0.8811 |
| Geranyl diphosphate synthase large subunit | Q9SBR3 | Q9SBR3_MENPI | Mentha piperita | 3 | 0.8108 |
| Farnesyl pyrophosphate synthase | P14324 | FPPS_HUMAN | Homo sapiens | 3 | 0.7540 |
| N-acetylglutamate synthase, mitochondrial | Q8N159 | NAGS_HUMAN | Homo sapiens | 3 | 0.7303 |
| Pyridoxal kinase, putative | C4LVZ4 | C4LVZ4_ENTHI | Entamoeba histolytica | 3 | 0.7066 |