Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
Unnamed compound
Synonyms: No synonyms reported
THEO_0807174 plant CC BY 4.0Structure
| SMILES | [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)[O-] |
|---|---|
| InChIKey | TUNFSRHWOTWDNC-RZVOLPTOSA-M |
Properties
| Exact mass | 254.37 |
|---|---|
| LogP | 3.44 |
| TPSA | 40.1 |
| HBA | 2.0 |
| HBD | 0.0 |
| Rings | 0.0 |
| Rotatable bonds | 13.0 |
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
Pyrrole alkaloids
Curated
Proline alkaloids
→ Alkaloids
Chemical class (see Help for how classes are assigned)
| NPClassifier class | Pyrrole alkaloids |
|---|---|
| NPClassifier superclass | Proline alkaloids |
| NPClassifier pathway | Alkaloids |
| ClassyFire superclass | — |
| Inferred class | — |
NPClassifier hierarchy
- Pyrrole alkaloids → Proline 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 TUNFSRHWOTWDNC.
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_0807174 (this compound) | TUNFSRHWOTWDNC-RZVOLPTOSA-M | COCONUT | CC BY 4.0 |
| Stereo-unspecified (from source SMILES) (2 entries) | |||
| THEO_0848635 | TUNFSRHWOTWDNC-UHFFFAOYSA-N | IMPPAT | Unspecified |
| THEO_0309006 | TUNFSRHWOTWDNC-UHFFFAOYSA-M | COCONUT | CC BY-NC 4.0 |
ADMET Predictions (ADMET-AI)
| Lipinski | 4.0000 |
|---|---|
| QED | 0.5351 |
| stereo_centers | 0.0000 |
| PAINS_alert | 0.0000 |
| BRENK_alert | 0.0000 |
| NIH_alert | 2.0000 |
| AMES | 0.0003 |
| BBB_Martins | 0.6536 |
| Bioavailability_Ma | 0.5721 |
| CYP1A2_Veith | 0.0000 |
| CYP2C19_Veith | 0.1737 |
| CYP2C9_Substrate_CarbonMangels | 0.0087 |
| CYP2C9_Veith | 0.1551 |
| CYP2D6_Substrate_CarbonMangels | 0.0281 |
| CYP2D6_Veith | 0.0000 |
| CYP3A4_Substrate_CarbonMangels | 0.3335 |
| CYP3A4_Veith | 0.1912 |
| Carcinogens_Lagunin | 0.0032 |
| ClinTox | 0.0002 |
| DILI | 0.2657 |
| HIA_Hou | 0.7921 |
| NR_AR_LBD | 0.0000 |
| NR_AR | 0.0018 |
| NR_AhR | 0.0000 |
| NR_Aromatase | 0.0001 |
| NR_ER_LBD | 0.0000 |
| NR_ER | 0.0002 |
| NR_PPAR_gamma | 0.0000 |
| PAMPA_NCATS | 0.7797 |
| Pgp_Broccatelli | 0.0526 |
| SR_ARE | 0.0021 |
| SR_ATAD5 | 0.0000 |
| SR_HSE | 0.0000 |
| SR_MMP | 0.0000 |
| SR_p53 | 0.0000 |
| Skin_Reaction | 0.4321 |
| hERG | 0.1129 |
| Caco2_Wang | -6.0857 |
| Clearance_Hepatocyte_AZ | 70.2089 |
| Clearance_Microsome_AZ | 192.6373 |
| Half_Life_Obach | 51.1176 |
| HydrationFreeEnergy_FreeSolv | -21.4507 |
| LD50_Zhu | 3.7695 |
| Lipophilicity_AstraZeneca | 3.1084 |
| PPBR_AZ | 100.0000 (raw: 106.4307) |
| Solubility_AqSolDB | -6.3587 |
| VDss_Lombardo | 0.0000 (raw: -10.1475) |