Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
Unnamed compound
Synonyms: No synonyms reported
THEO_0000004 plant CC BY 4.0Structure
| SMILES | C[C@@H]1C(=O)[C@H](C[C@@H]2c3[nH]c4ccc([O-])cc4c3CCN2C=O)C[C@@H]2c3c(c4ccccc4n31)CCN2C |
|---|---|
| InChIKey | LPKTWYBNAVVZIC-DJNOREOHSA-M |
Properties
| Exact mass | 495.24 |
|---|---|
| LogP | 4.02 |
| TPSA | 84.4 |
| HBA | 5.0 |
| HBD | 1.0 |
| Rings | 7.0 |
| Rotatable bonds | 3.0 |
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
Tripeptides
Inferred (XGBoost)
confidence 0.82
Small peptides
→ Amino acids and Peptides
Chemical class (see Help for how classes are assigned)
| NPClassifier class | — |
|---|---|
| NPClassifier superclass | Peptide alkaloids |
| NPClassifier pathway | Alkaloids |
| ClassyFire superclass | — |
| Inferred class | Tripeptides (inferred_xgb_v135b) |
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 LPKTWYBNAVVZIC.
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_0000004 (this compound) | LPKTWYBNAVVZIC-DJNOREOHSA-M | COCONUT | CC BY 4.0 |
| Stereo-unspecified (from source SMILES) (1 entry) | |||
| THEO_1102152 | LPKTWYBNAVVZIC-UHFFFAOYSA-N | LOTUS | CC BY 4.0 |
| Protonation and charge states (1 entry with a different charge state) | |||
| THEO_1102151 | LPKTWYBNAVVZIC-DJNOREOHSA-N | LOTUS | CC BY 4.0 |
ADMET Predictions (ADMET-AI)
| Lipinski | 4.0000 |
|---|---|
| QED | 0.4353 |
| stereo_centers | 4.0000 |
| PAINS_alert | 1.0000 |
| BRENK_alert | 1.0000 |
| NIH_alert | 0.0000 |
| AMES | 0.8964 |
| BBB_Martins | 0.8514 |
| Bioavailability_Ma | 0.8679 |
| CYP1A2_Veith | 0.1162 |
| CYP2C19_Veith | 0.0893 |
| CYP2C9_Substrate_CarbonMangels | 0.2223 |
| CYP2C9_Veith | 0.0577 |
| CYP2D6_Substrate_CarbonMangels | 0.3444 |
| CYP2D6_Veith | 0.1495 |
| CYP3A4_Substrate_CarbonMangels | 0.7543 |
| CYP3A4_Veith | 0.2140 |
| Carcinogens_Lagunin | 0.1249 |
| ClinTox | 0.7648 |
| DILI | 0.7825 |
| HIA_Hou | 0.9951 |
| NR_AR_LBD | 0.1250 |
| NR_AR | 0.0811 |
| NR_AhR | 0.2781 |
| NR_Aromatase | 0.0714 |
| NR_ER_LBD | 0.0381 |
| NR_ER | 0.1439 |
| NR_PPAR_gamma | 0.0531 |
| PAMPA_NCATS | 0.8147 |
| Pgp_Broccatelli | 0.5856 |
| SR_ARE | 0.2441 |
| SR_ATAD5 | 0.1695 |
| SR_HSE | 0.0306 |
| SR_MMP | 0.1421 |
| SR_p53 | 0.2577 |
| Skin_Reaction | 0.4587 |
| hERG | 0.8554 |
| Caco2_Wang | -5.3613 |
| Clearance_Hepatocyte_AZ | 10.3926 |
| Clearance_Microsome_AZ | 15.0794 |
| Half_Life_Obach | 45.2062 |
| HydrationFreeEnergy_FreeSolv | -17.4191 |
| LD50_Zhu | 2.9595 |
| Lipophilicity_AstraZeneca | 2.0993 |
| PPBR_AZ | 89.6841 |
| Solubility_AqSolDB | -4.1875 |
| VDss_Lombardo | 5.5943 |