Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
Unnamed compound
Synonyms: No synonyms reported
THEO_0244899 plant CC BY 4.0Structure
| SMILES | C[N@@H+]1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SSS3 |
|---|---|
| InChIKey | RXXAGINROPIBAW-RBJBARPLSA-O |
Properties
| Exact mass | 359.02 |
|---|---|
| LogP | -1.07 |
| TPSA | 82.3 |
| HBA | 7.0 |
| HBD | 3.0 |
| Rings | 5.0 |
| Rotatable bonds | 1.0 |
Provenance
| Primary source | COCONUT |
|---|---|
| Also found in | COCONUT (unique to this source) |
| Attested species | — |
| Geographic regions | global / unresolved |
| References | — |
| License | CC BY 4.0 |
| License provenance |
Resolved via most-restrictive-wins across 1 attesting source.
COCONUT:
CC BY 4.0
|
Taxonomic classification
| Kingdom | plant (resolved) |
|---|---|
| Genus / Family | not resolved via WCVP |
Chemical classification
Thiodiketopiperazine alkaloids
NPClassifier
Peptide alkaloids
→ Alkaloids
Chemical class (see Help for how classes are assigned)
| NPClassifier class | Thiodiketopiperazine alkaloids |
|---|---|
| NPClassifier superclass | Peptide alkaloids |
| NPClassifier pathway | Alkaloids|Amino acids and Peptides |
| ClassyFire superclass | — |
| Inferred class | — |
NPClassifier hierarchy
- Thiodiketopiperazine alkaloids → Peptide alkaloids → Alkaloids
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_0244899 (this compound) | RXXAGINROPIBAW-RBJBARPLSA-O | COCONUT | CC BY 4.0 |
| 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_0244900 | RXXAGINROPIBAW-RBJBARPLSA-N | COCONUT | Unspecified |
ADMET Predictions (ADMET-AI)
| Lipinski | 4.0000 |
|---|---|
| QED | 0.5143 |
| stereo_centers | 5.0000 |
| PAINS_alert | 0.0000 |
| BRENK_alert | 1.0000 |
| NIH_alert | 1.0000 |
| AMES | 0.8020 |
| BBB_Martins | 0.3712 |
| Bioavailability_Ma | 0.5883 |
| CYP1A2_Veith | 0.0042 |
| CYP2C19_Veith | 0.0375 |
| CYP2C9_Substrate_CarbonMangels | 0.0421 |
| CYP2C9_Veith | 0.0076 |
| CYP2D6_Substrate_CarbonMangels | 0.0213 |
| CYP2D6_Veith | 0.0086 |
| CYP3A4_Substrate_CarbonMangels | 0.2927 |
| CYP3A4_Veith | 0.0263 |
| Carcinogens_Lagunin | 0.1035 |
| ClinTox | 0.0807 |
| DILI | 0.3290 |
| HIA_Hou | 0.5114 |
| NR_AR_LBD | 0.0916 |
| NR_AR | 0.0397 |
| NR_AhR | 0.0115 |
| NR_Aromatase | 0.0166 |
| NR_ER_LBD | 0.0504 |
| NR_ER | 0.0941 |
| NR_PPAR_gamma | 0.0248 |
| PAMPA_NCATS | 0.1479 |
| Pgp_Broccatelli | 0.0063 |
| SR_ARE | 0.1748 |
| SR_ATAD5 | 0.0505 |
| SR_HSE | 0.0315 |
| SR_MMP | 0.0138 |
| SR_p53 | 0.1639 |
| Skin_Reaction | 0.6775 |
| hERG | 0.0756 |
| Caco2_Wang | -5.4768 |
| Clearance_Hepatocyte_AZ | 24.8351 |
| Clearance_Microsome_AZ | 47.9967 |
| Half_Life_Obach | 0.0000 (raw: -3.0173) |
| HydrationFreeEnergy_FreeSolv | -16.2437 |
| LD50_Zhu | 3.2340 |
| Lipophilicity_AstraZeneca | 1.4484 |
| PPBR_AZ | 76.2625 |
| Solubility_AqSolDB | -3.6694 |
| VDss_Lombardo | 0.0000 (raw: -1.6186) |