Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
(2Z,4E)-2-[(1R)-1-hydroxy-2-oxopropyl]hexa-2,4-dienal
Synonyms: No synonyms reported
THEO_0125876 fungi UnspecifiedStructure
| SMILES | C/C=C/C=C(\C=O)[C@@H](O)C(C)=O |
|---|---|
| InChIKey | VDSLRUXHXCOXFF-KLYKGEQKSA-N |
Properties
| Exact mass | 168.08 |
|---|---|
| LogP | 0.64 |
| TPSA | 54.4 |
| HBA | 3.0 |
| HBD | 1.0 |
| Rings | 0.0 |
| Rotatable bonds | 4.0 |
Provenance
| Primary source | COCONUT |
|---|---|
| Also found in | COCONUT TMDB_Trichoderma LOTUS |
| Attested species | Trichoderma avellaneum |
| Geographic regions | South Asia |
| References | 10.1021/NP50023A023 |
| License | Unspecified |
| License provenance |
Resolved via most-restrictive-wins across 3 attesting sources.
COCONUT:
CC BY 4.0
LOTUS:
CC BY 4.0
TMDB_Trichoderma:
Unspecified
|
Taxonomic classification
| Kingdom | fungi (resolved) |
|---|---|
| Phylum | Ascomycota (resolved) |
| Class | Sordariomycetes (resolved) |
| Order | Hypocreales (resolved) |
| Family | Hypocreaceae (resolved) |
| Genus | Trichoderma (resolved) |
| Attested genera | Trichoderma |
| Attested families | Hypocreaceae |
Chemical classification
Fatty alcohols
Curated
Fatty acyls
→ Fatty acids
Chemical class (see Help for how classes are assigned)
| NPClassifier class | Fatty alcohols |
|---|---|
| NPClassifier superclass | Fatty acyls |
| NPClassifier pathway | Fatty acids |
| ClassyFire superclass | Lipids and lipid-like molecules |
| Inferred class | — |
NPClassifier hierarchy
- Fatty alcohols → Fatty acyls → Fatty acids
Stereoisomer family overview
2 family members; click any structure to navigate.
InChIKey family (full 27-character InChIKey)
2 compounds in the corpus share the connectivity prefix VDSLRUXHXCOXFF.
They are partitioned below by the type of variation: true stereoisomers, stereo-unspecified entries, and protonation/charge variants.
| Compound | InChIKey (stereo / proton) | Source | License |
|---|---|---|---|
| Reference compound | |||
| THEO_0125876 (this compound) | VDSLRUXHXCOXFF-KLYKGEQKSA-N | COCONUT | Unspecified |
| Stereoisomers (1 entry with different stereo configuration) | |||
| THEO_0382472 | VDSLRUXHXCOXFF-LGVBSRDVSA-N | COCONUT | CC BY 4.0 |
ADMET Predictions (ADMET-AI)
| Lipinski | 4.0000 |
|---|---|
| QED | 0.3805 |
| stereo_centers | 1.0000 |
| PAINS_alert | 0.0000 |
| BRENK_alert | 3.0000 |
| NIH_alert | 1.0000 |
| AMES | 0.7476 |
| BBB_Martins | 0.9430 |
| Bioavailability_Ma | 0.8650 |
| CYP1A2_Veith | 0.0357 |
| CYP2C19_Veith | 0.0220 |
| CYP2C9_Substrate_CarbonMangels | 0.1873 |
| CYP2C9_Veith | 0.0034 |
| CYP2D6_Substrate_CarbonMangels | 0.0943 |
| CYP2D6_Veith | 0.0050 |
| CYP3A4_Substrate_CarbonMangels | 0.3769 |
| CYP3A4_Veith | 0.0022 |
| Carcinogens_Lagunin | 0.2964 |
| ClinTox | 0.0739 |
| DILI | 0.2966 |
| HIA_Hou | 0.9893 |
| NR_AR_LBD | 0.0469 |
| NR_AR | 0.0151 |
| NR_AhR | 0.0091 |
| NR_Aromatase | 0.0058 |
| NR_ER_LBD | 0.0113 |
| NR_ER | 0.0459 |
| NR_PPAR_gamma | 0.0230 |
| PAMPA_NCATS | 0.7735 |
| Pgp_Broccatelli | 0.0028 |
| SR_ARE | 0.1703 |
| SR_ATAD5 | 0.0321 |
| SR_HSE | 0.0488 |
| SR_MMP | 0.0053 |
| SR_p53 | 0.0667 |
| Skin_Reaction | 0.7789 |
| hERG | 0.0284 |
| Caco2_Wang | -4.3911 |
| Clearance_Hepatocyte_AZ | 45.0786 |
| Clearance_Microsome_AZ | 6.8803 |
| Half_Life_Obach | 0.0000 (raw: -6.2329) |
| HydrationFreeEnergy_FreeSolv | -9.7126 |
| LD50_Zhu | 2.2324 |
| Lipophilicity_AstraZeneca | 0.3114 |
| PPBR_AZ | 36.4350 |
| Solubility_AqSolDB | -0.8876 |
| VDss_Lombardo | 0.0000 (raw: -2.9778) |