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Triacontanoic acid
- Family: Plantae - Fagaceae
- Kingdom: Plantae
-
Class: Fatty Acid
- Subclass: Saturated Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O |
|---|---|
| InChI | InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32) |
| InChIKey | VHOCUJPBKOZGJD-UHFFFAOYSA-N |
| Formula | C30H60O2 |
| HBA | 1 |
| HBD | 1 |
| MW | 452.81 |
| Rotatable Bonds | 28 |
| TPSA | 37.3 |
| LogP | 11.01 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 452.46 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
Showing of synonyms
Triacontanoic acid
Melissic acid
506-50-3
N-Triacontanoic acid
1-Triacontanoic acid
Myricic acid
Triacontoic acid
Triacontansaeure
HLT2OTQ105
CH3-[CH2]28-COOH
EINECS 208-042-3
NSC 53832
NSC-53832
C30:0
DTXSID7075052
CHEBI:31003
CH3-(CH2)28-COOH
NTriacontanoic acid
1Triacontanoic acid
DTXCID2040864
208-042-3
Melissic acid,synthetic
MFCD00002813
TRIACONTANOICACID
UNII-HLT2OTQ105
Melissinsaure
Melissic acid A
Melissic acid, >=98%
SCHEMBL133806
HY-N8451
NSC53832
LMFA01010030
AKOS003367977
FA 30:0
AS-57048
FA(30:0)
DB-257150
CS-0144272
M0595
NS00013844
T72541
Q420731
0A718695-87D8-4BEA-B629-727FBD395462
Pubchem:
10471
Cas:
506-50-3
Zinc:
ZINC000006920383
Chebi:
31003
Nmrshiftdb2:
60019246
Comptox:
DTXSID7075052
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.96
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.93
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.29
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.33
- Plasma Protein Binding
- 50.61
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- 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
- 1.51
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.6
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.14
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.15
- 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
- Toxic
- T. Pyriformis
- -36.43
- Rat (Acute)
- 1.66
- Rat (Chronic Oral)
- 2.94
- Fathead Minnow
- 4.18
- 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
- 488.83
- Hydration Free Energy
- -2.65
- Log(D) at pH=7.4
- 6.75
- Log(P)
- 14.46
- Log S
- -5.82
- Log(Vapor Pressure)
- -10.56
- Melting Point
- 95.94
- pKa Acid
- 6.41
- pKa Basic
- 8.27
No predicted protein targets found for this compound.