Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
(4R,6aS,7S,11aR)-6a,7-Dihydro-4-(hydroxymethyl)-13-methyl-11H-4,11a-(iminomethano)[1,2,3,5]trithiazepino[5,4-a]indole-5,12(4H)-dione
Synonyms: No synonyms reported
THEO_0244900 fungi UnspecifiedStructure
| SMILES | CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SSS3 |
|---|---|
| InChIKey | RXXAGINROPIBAW-RBJBARPLSA-N |
Properties
| Exact mass | 358.01 |
|---|---|
| LogP | 0.34 |
| TPSA | 81.1 |
| HBA | 7.0 |
| HBD | 2.0 |
| Rings | 5.0 |
| Rotatable bonds | 1.0 |
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
Dipeptides
Curated
Small peptides
→ Amino acids and Peptides
Chemical class (see Help for how classes are assigned)
| NPClassifier class | Dipeptides |
|---|---|
| NPClassifier superclass | Peptide alkaloids |
| NPClassifier pathway | Amino acids and Peptides |
| ClassyFire superclass | Organic acids and derivatives |
| Inferred class | — |
NPClassifier hierarchy
- Dipeptides → Small peptides → Amino acids and Peptides
Stereoisomer family overview
3 family members; click any structure to navigate.
InChIKey family (full 27-character InChIKey)
3 compounds in the corpus share the connectivity prefix RXXAGINROPIBAW.
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_0244900 (this compound) | RXXAGINROPIBAW-RBJBARPLSA-N | COCONUT | Unspecified |
| Stereo-unspecified (from source SMILES) (1 entry) | |||
| THEO_1112207 | RXXAGINROPIBAW-UHFFFAOYSA-N | LOTUS | CC BY 4.0 |
| Protonation and charge states (1 entry with a different charge state) | |||
| THEO_0244899 | RXXAGINROPIBAW-RBJBARPLSA-O | COCONUT | CC BY 4.0 |
ADMET Predictions (ADMET-AI)
| Lipinski | 4.0000 |
|---|---|
| QED | 0.6545 |
| stereo_centers | 4.0000 |
| PAINS_alert | 0.0000 |
| BRENK_alert | 1.0000 |
| NIH_alert | 1.0000 |
| AMES | 0.6228 |
| BBB_Martins | 0.4476 |
| Bioavailability_Ma | 0.7245 |
| CYP1A2_Veith | 0.0079 |
| CYP2C19_Veith | 0.0725 |
| CYP2C9_Substrate_CarbonMangels | 0.1064 |
| CYP2C9_Veith | 0.0275 |
| CYP2D6_Substrate_CarbonMangels | 0.0234 |
| CYP2D6_Veith | 0.0047 |
| CYP3A4_Substrate_CarbonMangels | 0.4276 |
| CYP3A4_Veith | 0.0919 |
| Carcinogens_Lagunin | 0.0908 |
| ClinTox | 0.0327 |
| DILI | 0.7138 |
| HIA_Hou | 0.9378 |
| NR_AR_LBD | 0.0599 |
| NR_AR | 0.0304 |
| NR_AhR | 0.0130 |
| NR_Aromatase | 0.0409 |
| NR_ER_LBD | 0.0263 |
| NR_ER | 0.0749 |
| NR_PPAR_gamma | 0.0653 |
| PAMPA_NCATS | 0.4094 |
| Pgp_Broccatelli | 0.0317 |
| SR_ARE | 0.2840 |
| SR_ATAD5 | 0.0605 |
| SR_HSE | 0.0709 |
| SR_MMP | 0.0582 |
| SR_p53 | 0.1722 |
| Skin_Reaction | 0.5951 |
| hERG | 0.0418 |
| Caco2_Wang | -5.1700 |
| Clearance_Hepatocyte_AZ | 33.7655 |
| Clearance_Microsome_AZ | 58.6865 |
| Half_Life_Obach | 3.5044 |
| HydrationFreeEnergy_FreeSolv | -14.6288 |
| LD50_Zhu | 3.5443 |
| Lipophilicity_AstraZeneca | 2.0653 |
| PPBR_AZ | 82.6678 |
| Solubility_AqSolDB | -4.3596 |
| VDss_Lombardo | 0.0000 (raw: -0.7442) |