Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
(3R,6R)-3-[[4-[(E)-4-hydroxy-3-methylbut-2-enoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
Synonyms: No synonyms reported
THEO_0625560 fungi UnspecifiedStructure
| SMILES | CS[C@@H]1C(=O)N(C)[C@](Cc2ccc(OC/C=C(\C)CO)cc2)(SC)C(=O)N1C |
|---|---|
| InChIKey | LAPJSFKZTWJPRA-LQFRORHJSA-N |
Properties
| Exact mass | 424.15 |
|---|---|
| LogP | 2.23 |
| TPSA | 70.1 |
| HBA | 6.0 |
| HBD | 1.0 |
| Rings | 2.0 |
| Rotatable bonds | 8.0 |
Provenance
| Primary source | COCONUT |
|---|---|
| Also found in | COCONUT TMDB_Trichoderma LOTUS |
| Attested species | Trichoderma virens |
| Geographic regions | South Asia |
| References | 10.1039/P19880000301 |
| 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
Thiodiketopiperazine alkaloids
Curated
Peptide alkaloids
→ Alkaloids
Chemical class (see Help for how classes are assigned)
| NPClassifier class | Thiodiketopiperazine alkaloids |
|---|---|
| NPClassifier superclass | Peptide alkaloids |
| NPClassifier pathway | Alkaloids |
| ClassyFire superclass | Organic acids and derivatives |
| Inferred class | — |
NPClassifier hierarchy
- Thiodiketopiperazine alkaloids → Peptide alkaloids → Alkaloids
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 LAPJSFKZTWJPRA.
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_0625560 (this compound) | LAPJSFKZTWJPRA-LQFRORHJSA-N | COCONUT | Unspecified |
| Protonation and charge states (1 entry with a different charge state) | |||
| THEO_0625559 | LAPJSFKZTWJPRA-LQFRORHJSA-O | COCONUT | CC BY 4.0 |
ADMET Predictions (ADMET-AI)
| Lipinski | 4.0000 |
|---|---|
| QED | 0.6456 |
| stereo_centers | 2.0000 |
| PAINS_alert | 0.0000 |
| BRENK_alert | 1.0000 |
| NIH_alert | 0.0000 |
| AMES | 0.1209 |
| BBB_Martins | 0.4813 |
| Bioavailability_Ma | 0.7245 |
| CYP1A2_Veith | 0.0181 |
| CYP2C19_Veith | 0.6129 |
| CYP2C9_Substrate_CarbonMangels | 0.2172 |
| CYP2C9_Veith | 0.5066 |
| CYP2D6_Substrate_CarbonMangels | 0.0501 |
| CYP2D6_Veith | 0.0240 |
| CYP3A4_Substrate_CarbonMangels | 0.6524 |
| CYP3A4_Veith | 0.6656 |
| Carcinogens_Lagunin | 0.1209 |
| ClinTox | 0.0379 |
| DILI | 0.7139 |
| HIA_Hou | 0.9991 |
| NR_AR_LBD | 0.0160 |
| NR_AR | 0.0172 |
| NR_AhR | 0.0292 |
| NR_Aromatase | 0.1116 |
| NR_ER_LBD | 0.0349 |
| NR_ER | 0.0652 |
| NR_PPAR_gamma | 0.0715 |
| PAMPA_NCATS | 0.8558 |
| Pgp_Broccatelli | 0.2493 |
| SR_ARE | 0.2921 |
| SR_ATAD5 | 0.0248 |
| SR_HSE | 0.0883 |
| SR_MMP | 0.1116 |
| SR_p53 | 0.0566 |
| Skin_Reaction | 0.3131 |
| hERG | 0.2354 |
| Caco2_Wang | -4.6646 |
| Clearance_Hepatocyte_AZ | 119.2101 |
| Clearance_Microsome_AZ | 105.3864 |
| Half_Life_Obach | 0.0000 (raw: -2.4085) |
| HydrationFreeEnergy_FreeSolv | -11.4878 |
| LD50_Zhu | 2.3520 |
| Lipophilicity_AstraZeneca | 2.7142 |
| PPBR_AZ | 86.5271 |
| Solubility_AqSolDB | -4.0353 |
| VDss_Lombardo | 0.0773 |