Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
Unnamed compound
Synonyms: No synonyms reported
THEO_0000003 plant CC BY 4.0Structure
| SMILES | COC(=O)/C(=C/c1ccc(OC)cc1)c1c(OC)cc2c(c1OC)C(=O)[C@](Cc1ccc(OC)cc1)(OC)O2 |
|---|---|
| InChIKey | APDGFIWNIRZLTL-GBWFMQLMSA-N |
Properties
| Exact mass | 534.19 |
|---|---|
| LogP | 4.60 |
| TPSA | 98.8 |
| HBA | 9.0 |
| HBD | 0.0 |
| Rings | 4.0 |
| Rotatable bonds | 10.0 |
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
Flavanones
Curated
Flavonoids
→ Shikimates and Phenylpropanoids
Chemical class (see Help for how classes are assigned)
| NPClassifier class | Flavanones |
|---|---|
| NPClassifier superclass | Flavonoids |
| NPClassifier pathway | Shikimates and Phenylpropanoids |
| ClassyFire superclass | — |
| Inferred class | — |
NPClassifier hierarchy
- Flavanones → Flavonoids → Shikimates and Phenylpropanoids
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 APDGFIWNIRZLTL.
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_0000003 (this compound) | APDGFIWNIRZLTL-GBWFMQLMSA-N | COCONUT | CC BY 4.0 |
| Stereoisomers (1 entry with different stereo configuration) | |||
| THEO_0461909 | APDGFIWNIRZLTL-BGXNINLLSA-N | COCONUT | CC BY 4.0 |
ADMET Predictions (ADMET-AI)
| Lipinski | 3.0000 |
|---|---|
| QED | 0.2100 |
| stereo_centers | 1.0000 |
| PAINS_alert | 0.0000 |
| BRENK_alert | 2.0000 |
| NIH_alert | 0.0000 |
| AMES | 0.1216 |
| BBB_Martins | 0.4266 |
| Bioavailability_Ma | 0.6349 |
| CYP1A2_Veith | 0.0654 |
| CYP2C19_Veith | 0.9120 |
| CYP2C9_Substrate_CarbonMangels | 0.0815 |
| CYP2C9_Veith | 0.9319 |
| CYP2D6_Substrate_CarbonMangels | 0.0332 |
| CYP2D6_Veith | 0.0270 |
| CYP3A4_Substrate_CarbonMangels | 0.7967 |
| CYP3A4_Veith | 0.9628 |
| Carcinogens_Lagunin | 0.0308 |
| ClinTox | 0.0150 |
| DILI | 0.9590 |
| HIA_Hou | 1.0000 |
| NR_AR_LBD | 0.0051 |
| NR_AR | 0.0177 |
| NR_AhR | 0.2571 |
| NR_Aromatase | 0.3880 |
| NR_ER_LBD | 0.0283 |
| NR_ER | 0.0901 |
| NR_PPAR_gamma | 0.0371 |
| PAMPA_NCATS | 0.9229 |
| Pgp_Broccatelli | 0.9497 |
| SR_ARE | 0.6087 |
| SR_ATAD5 | 0.0599 |
| SR_HSE | 0.1239 |
| SR_MMP | 0.7638 |
| SR_p53 | 0.1251 |
| Skin_Reaction | 0.1535 |
| hERG | 0.6235 |
| Caco2_Wang | -4.8279 |
| Clearance_Hepatocyte_AZ | 159.6652 |
| Clearance_Microsome_AZ | 173.2365 |
| Half_Life_Obach | 33.5570 |
| HydrationFreeEnergy_FreeSolv | -9.0580 |
| LD50_Zhu | 2.1757 |
| Lipophilicity_AstraZeneca | 3.5562 |
| PPBR_AZ | 100.0000 (raw: 107.1961) |
| Solubility_AqSolDB | -6.2325 |
| VDss_Lombardo | 0.0000 (raw: -3.3508) |