Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
6-[(4S)-4-hydroxypentyl]pyran-2-one
Synonyms: No synonyms reported
THEO_0735951 fungi UnspecifiedStructure
| SMILES | C[C@H](O)CCCc1cccc(=O)o1 |
|---|---|
| InChIKey | CVNFBGPWRFXIDP-QMMMGPOBSA-N |
Properties
| Exact mass | 182.09 |
|---|---|
| LogP | 1.34 |
| TPSA | 50.4 |
| HBA | 3.0 |
| HBD | 1.0 |
| Rings | 1.0 |
| Rotatable bonds | 4.0 |
Provenance
| Primary source | COCONUT |
|---|---|
| Also found in | COCONUT TMDB_Trichoderma LOTUS |
| Attested species | Trichoderma harzianum; Trichoderma viride |
| Geographic regions | South Asia |
| References | 10.1016/J.TET.2009.04.051 |
| 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
2-pyrone derivatives
Curated
Cyclic polyketides
→ Polyketides
Chemical class (see Help for how classes are assigned)
| NPClassifier class | 2-pyrone derivatives |
|---|---|
| NPClassifier superclass | Cyclic polyketides |
| NPClassifier pathway | Polyketides |
| ClassyFire superclass | Organoheterocyclic compounds |
| Inferred class | — |
NPClassifier hierarchy
- 2-pyrone derivatives → Cyclic polyketides → Polyketides
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 CVNFBGPWRFXIDP.
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_0735951 (this compound) | CVNFBGPWRFXIDP-QMMMGPOBSA-N | COCONUT | Unspecified |
| Stereo-unspecified (from source SMILES) (1 entry) | |||
| THEO_1000277 | CVNFBGPWRFXIDP-UHFFFAOYSA-N | TMDB_Trichoderma | Unspecified |
ADMET Predictions (ADMET-AI)
| Lipinski | 4.0000 |
|---|---|
| QED | 0.7641 |
| stereo_centers | 1.0000 |
| PAINS_alert | 0.0000 |
| BRENK_alert | 0.0000 |
| NIH_alert | 0.0000 |
| AMES | 0.0572 |
| BBB_Martins | 0.9426 |
| Bioavailability_Ma | 0.8963 |
| CYP1A2_Veith | 0.1687 |
| CYP2C19_Veith | 0.1455 |
| CYP2C9_Substrate_CarbonMangels | 0.3128 |
| CYP2C9_Veith | 0.0406 |
| CYP2D6_Substrate_CarbonMangels | 0.2096 |
| CYP2D6_Veith | 0.0243 |
| CYP3A4_Substrate_CarbonMangels | 0.3636 |
| CYP3A4_Veith | 0.0067 |
| Carcinogens_Lagunin | 0.1769 |
| ClinTox | 0.0416 |
| DILI | 0.3434 |
| HIA_Hou | 0.9998 |
| NR_AR_LBD | 0.0056 |
| NR_AR | 0.0140 |
| NR_AhR | 0.0087 |
| NR_Aromatase | 0.0087 |
| NR_ER_LBD | 0.0074 |
| NR_ER | 0.0587 |
| NR_PPAR_gamma | 0.0133 |
| PAMPA_NCATS | 0.9391 |
| Pgp_Broccatelli | 0.0194 |
| SR_ARE | 0.0345 |
| SR_ATAD5 | 0.0030 |
| SR_HSE | 0.0161 |
| SR_MMP | 0.0122 |
| SR_p53 | 0.0056 |
| Skin_Reaction | 0.5784 |
| hERG | 0.0830 |
| Caco2_Wang | -4.1721 |
| Clearance_Hepatocyte_AZ | 63.9780 |
| Clearance_Microsome_AZ | 3.1776 |
| Half_Life_Obach | 8.2952 |
| HydrationFreeEnergy_FreeSolv | -8.3403 |
| LD50_Zhu | 1.8489 |
| Lipophilicity_AstraZeneca | 0.6005 |
| PPBR_AZ | 37.6164 |
| Solubility_AqSolDB | -0.7500 |
| VDss_Lombardo | 0.7987 |