Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
Unnamed compound
Synonyms: No synonyms reported
THEO_0263091 plant CC BY 4.0Structure
| SMILES | CCCCCC[C@@H]1O[C@]23O[C@H]1CC[C@@H]2[C@H](O)CC[C@@H]3O |
|---|---|
| InChIKey | GBDGOAVPCDIMFE-LGFJLYTPSA-N |
Properties
| Exact mass | 284.20 |
|---|---|
| LogP | 2.36 |
| TPSA | 58.9 |
| HBA | 4.0 |
| HBD | 2.0 |
| Rings | 3.0 |
| Rotatable bonds | 5.0 |
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
Fatty alcohols
Inferred (XGBoost)
confidence 0.11
Fatty acyls
→ Fatty acids
Chemical class (see Help for how classes are assigned)
| NPClassifier class | — |
|---|---|
| NPClassifier superclass | — |
| NPClassifier pathway | Alkaloids |
| ClassyFire superclass | — |
| Inferred class | Fatty alcohols (inferred_xgb_v135b) |
Stereoisomer family overview
11 family members; click any structure to navigate.
InChIKey family (full 27-character InChIKey)
11 compounds in the corpus share the connectivity prefix GBDGOAVPCDIMFE.
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_0263091 (this compound) | GBDGOAVPCDIMFE-LGFJLYTPSA-N | COCONUT | CC BY 4.0 |
| Stereoisomers (9 entries with different stereo configuration) | |||
| THEO_0004886 | GBDGOAVPCDIMFE-SBOZNWLOSA-N | COCONUT | Unspecified |
| THEO_0050445 | GBDGOAVPCDIMFE-VTMBPIDISA-N | COCONUT | Unspecified |
| THEO_0622020 | GBDGOAVPCDIMFE-JXEZDRHFSA-N | COCONUT | Unspecified |
| THEO_0942478 | GBDGOAVPCDIMFE-VZHJNEJGSA-N | COCONUT | CC BY-NC 4.0 |
| THEO_0008487 | GBDGOAVPCDIMFE-HLZFJGBKSA-N | COCONUT | CC BY 4.0 |
| THEO_0219424 | GBDGOAVPCDIMFE-KLOLGFOXSA-N | COCONUT | CC BY 4.0 |
| THEO_0480855 | GBDGOAVPCDIMFE-SDSMMKDESA-N | COCONUT | CC BY 4.0 |
| THEO_0530686 | GBDGOAVPCDIMFE-GTDBDLECSA-N | COCONUT | CC BY 4.0 |
| THEO_0639890 | GBDGOAVPCDIMFE-VJQRDGCPSA-N | COCONUT | CC BY 4.0 |
| Stereo-unspecified (from source SMILES) (1 entry) | |||
| THEO_0884287 | GBDGOAVPCDIMFE-UHFFFAOYSA-N | EMNPD | Unspecified |
ADMET Predictions (ADMET-AI)
| Lipinski | 4.0000 |
|---|---|
| QED | 0.7610 |
| stereo_centers | 6.0000 |
| PAINS_alert | 0.0000 |
| BRENK_alert | 1.0000 |
| NIH_alert | 0.0000 |
| AMES | 0.3736 |
| BBB_Martins | 0.7219 |
| Bioavailability_Ma | 0.7392 |
| CYP1A2_Veith | 0.0098 |
| CYP2C19_Veith | 0.0663 |
| CYP2C9_Substrate_CarbonMangels | 0.1088 |
| CYP2C9_Veith | 0.0202 |
| CYP2D6_Substrate_CarbonMangels | 0.2342 |
| CYP2D6_Veith | 0.0185 |
| CYP3A4_Substrate_CarbonMangels | 0.6713 |
| CYP3A4_Veith | 0.0339 |
| Carcinogens_Lagunin | 0.0146 |
| ClinTox | 0.1104 |
| DILI | 0.1503 |
| HIA_Hou | 0.9983 |
| NR_AR_LBD | 0.1412 |
| NR_AR | 0.1454 |
| NR_AhR | 0.0120 |
| NR_Aromatase | 0.1308 |
| NR_ER_LBD | 0.1554 |
| NR_ER | 0.2413 |
| NR_PPAR_gamma | 0.0818 |
| PAMPA_NCATS | 0.8650 |
| Pgp_Broccatelli | 0.3315 |
| SR_ARE | 0.3144 |
| SR_ATAD5 | 0.0267 |
| SR_HSE | 0.0753 |
| SR_MMP | 0.3102 |
| SR_p53 | 0.1330 |
| Skin_Reaction | 0.4950 |
| hERG | 0.3475 |
| Caco2_Wang | -4.6024 |
| Clearance_Hepatocyte_AZ | 73.4072 |
| Clearance_Microsome_AZ | 35.1008 |
| Half_Life_Obach | 29.0384 |
| HydrationFreeEnergy_FreeSolv | -9.3976 |
| LD50_Zhu | 2.0650 |
| Lipophilicity_AstraZeneca | 2.2628 |
| PPBR_AZ | 67.5132 |
| Solubility_AqSolDB | -3.0428 |
| VDss_Lombardo | 6.9761 |