Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
Unnamed compound
Synonyms: No synonyms reported
THEO_0000009 plant CC BY 4.0Structure
| SMILES | CCc1ccc(C)[nH+]c1 |
|---|---|
| InChIKey | NTSLROIKFLNUIJ-UHFFFAOYSA-O |
Properties
| Exact mass | 122.10 |
|---|---|
| LogP | 1.37 |
| TPSA | 14.1 |
| HBA | 0.0 |
| HBD | 0.0 |
| Rings | 1.0 |
| 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
Pyridine alkaloids
Inferred (XGBoost)
confidence 0.96
Nicotinic acid alkaloids
→ Alkaloids
Chemical class (see Help for how classes are assigned)
| NPClassifier class | — |
|---|---|
| NPClassifier superclass | — |
| NPClassifier pathway | Alkaloids |
| ClassyFire superclass | — |
| Inferred class | Pyridine alkaloids (inferred_xgb_v135b) |
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 NTSLROIKFLNUIJ.
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_0000009 (this compound) | NTSLROIKFLNUIJ-UHFFFAOYSA-O | COCONUT | CC BY 4.0 |
| Protonation and charge states (1 entry with a different charge state) | |||
| THEO_0000008 | NTSLROIKFLNUIJ-UHFFFAOYSA-N | COCONUT | CC BY-NC 4.0 |
ADMET Predictions (ADMET-AI)
| Lipinski | 4.0000 |
|---|---|
| QED | 0.5339 |
| stereo_centers | 0.0000 |
| PAINS_alert | 0.0000 |
| BRENK_alert | 0.0000 |
| NIH_alert | 0.0000 |
| AMES | 0.1083 |
| BBB_Martins | 0.5491 |
| Bioavailability_Ma | 0.6441 |
| CYP1A2_Veith | 0.0804 |
| CYP2C19_Veith | 0.0362 |
| CYP2C9_Substrate_CarbonMangels | 0.0308 |
| CYP2C9_Veith | 0.0066 |
| CYP2D6_Substrate_CarbonMangels | 0.2659 |
| CYP2D6_Veith | 0.2173 |
| CYP3A4_Substrate_CarbonMangels | 0.0736 |
| CYP3A4_Veith | 0.0115 |
| Carcinogens_Lagunin | 0.2591 |
| ClinTox | 0.0073 |
| DILI | 0.0297 |
| HIA_Hou | 0.8918 |
| NR_AR_LBD | 0.0061 |
| NR_AR | 0.0147 |
| NR_AhR | 0.0327 |
| NR_Aromatase | 0.0242 |
| NR_ER_LBD | 0.0115 |
| NR_ER | 0.0418 |
| NR_PPAR_gamma | 0.0010 |
| PAMPA_NCATS | 0.5560 |
| Pgp_Broccatelli | 0.0068 |
| SR_ARE | 0.1233 |
| SR_ATAD5 | 0.0011 |
| SR_HSE | 0.0139 |
| SR_MMP | 0.0382 |
| SR_p53 | 0.0042 |
| Skin_Reaction | 0.7911 |
| hERG | 0.1862 |
| Caco2_Wang | -4.7336 |
| Clearance_Hepatocyte_AZ | 16.7858 |
| Clearance_Microsome_AZ | 0.0000 (raw: -18.4018) |
| Half_Life_Obach | 37.0795 |
| HydrationFreeEnergy_FreeSolv | -11.5444 |
| LD50_Zhu | 2.8172 |
| Lipophilicity_AstraZeneca | 0.1261 |
| PPBR_AZ | 32.6037 |
| Solubility_AqSolDB | -0.4321 |
| VDss_Lombardo | 17.1310 |