Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
(5S)-3-(dimethylamino)-5-ethenyl-5-hydroxycyclopent-2-en-1-one
Synonyms: No synonyms reported
THEO_0735797 fungi UnspecifiedStructure
| SMILES | C=C[C@@]1(O)CC(N(C)C)=CC1=O |
|---|---|
| InChIKey | KQIZPZJKGDYRJW-SECBINFHSA-N |
Properties
| Exact mass | 167.09 |
|---|---|
| LogP | 0.32 |
| TPSA | 40.5 |
| HBA | 3.0 |
| HBD | 1.0 |
| Rings | 1.0 |
| Rotatable bonds | 2.0 |
Provenance
| Primary source | COCONUT |
|---|---|
| Also found in | COCONUT TMDB_Trichoderma LOTUS |
| Attested species | Trichoderma koningii |
| Geographic regions | South Asia |
| References | 10.7164/ANTIBIOTICS.49.210 |
| License | Unspecified |
| License provenance |
Resolved via most-restrictive-wins across 3 attesting sources.
COCONUT:
CC BY 4.0
LOTUS:
CC BY 4.0
TMDB_Trichoderma:
Unspecified
|
Taxonomic classification
| Kingdom | fungi (resolved) |
|---|---|
| Phylum | Ascomycota (resolved) |
| Class | Sordariomycetes (resolved) |
| Order | Hypocreales (resolved) |
| Family | Hypocreaceae (resolved) |
| Genus | Trichoderma (resolved) |
| Attested genera | Trichoderma |
| Attested families | Hypocreaceae |
Chemical classification
Pimarane and Isopimarane diterpenoids
Inferred (XGBoost)
confidence 0.26
Diterpenoids
→ Terpenoids
Chemical class (see Help for how classes are assigned)
| NPClassifier class | — |
|---|---|
| NPClassifier superclass | — |
| NPClassifier pathway | — |
| ClassyFire superclass | Organic oxygen compounds |
| Inferred class | Pimarane and Isopimarane diterpenoids (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 KQIZPZJKGDYRJW.
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_0735797 (this compound) | KQIZPZJKGDYRJW-SECBINFHSA-N | COCONUT | Unspecified |
| Stereo-unspecified (from source SMILES) (1 entry) | |||
| THEO_1005599 | KQIZPZJKGDYRJW-UHFFFAOYSA-N | NPAtlas | CC BY-NC 4.0 |
| Protonation and charge states (1 entry with a different charge state) | |||
| THEO_0735796 | KQIZPZJKGDYRJW-SECBINFHSA-O | COCONUT | CC BY 4.0 |
ADMET Predictions (ADMET-AI)
| Lipinski | 4.0000 |
|---|---|
| QED | 0.6021 |
| stereo_centers | 1.0000 |
| PAINS_alert | 0.0000 |
| BRENK_alert | 1.0000 |
| NIH_alert | 0.0000 |
| AMES | 0.3861 |
| BBB_Martins | 0.8911 |
| Bioavailability_Ma | 0.8906 |
| CYP1A2_Veith | 0.0191 |
| CYP2C19_Veith | 0.0104 |
| CYP2C9_Substrate_CarbonMangels | 0.1505 |
| CYP2C9_Veith | 0.0025 |
| CYP2D6_Substrate_CarbonMangels | 0.2796 |
| CYP2D6_Veith | 0.0143 |
| CYP3A4_Substrate_CarbonMangels | 0.3691 |
| CYP3A4_Veith | 0.0022 |
| Carcinogens_Lagunin | 0.1417 |
| ClinTox | 0.1078 |
| DILI | 0.0950 |
| HIA_Hou | 0.9942 |
| NR_AR_LBD | 0.0147 |
| NR_AR | 0.0165 |
| NR_AhR | 0.0080 |
| NR_Aromatase | 0.0036 |
| NR_ER_LBD | 0.0106 |
| NR_ER | 0.0411 |
| NR_PPAR_gamma | 0.0063 |
| PAMPA_NCATS | 0.8228 |
| Pgp_Broccatelli | 0.0037 |
| SR_ARE | 0.0542 |
| SR_ATAD5 | 0.0053 |
| SR_HSE | 0.0187 |
| SR_MMP | 0.0056 |
| SR_p53 | 0.0138 |
| Skin_Reaction | 0.6987 |
| hERG | 0.0794 |
| Caco2_Wang | -4.3660 |
| Clearance_Hepatocyte_AZ | 22.9075 |
| Clearance_Microsome_AZ | 0.0000 (raw: -9.1669) |
| Half_Life_Obach | 2.7229 |
| HydrationFreeEnergy_FreeSolv | -9.7189 |
| LD50_Zhu | 2.7340 |
| Lipophilicity_AstraZeneca | -0.0683 |
| PPBR_AZ | 18.1035 |
| Solubility_AqSolDB | -0.3967 |
| VDss_Lombardo | 0.0000 (raw: -1.5853) |