Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
Unnamed compound
Synonyms: No synonyms reported
THEO_0000005 plant CC BY 4.0Structure
| SMILES | CCOC(=O)C1=C2C=C[C@H]3C(=C2c2c(cc4c(c2OC)C[C@@H](C(C)(C)O)O4)O1)CCC(=O)[C@@H]3c1ccc(O)cc1 |
|---|---|
| InChIKey | XOMFEDUCECRJQA-LGIRGXTLSA-N |
Properties
| Exact mass | 544.21 |
|---|---|
| LogP | 4.77 |
| TPSA | 111.5 |
| HBA | 8.0 |
| HBD | 2.0 |
| Rings | 6.0 |
| 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
Simple coumarins
Inferred (XGBoost)
confidence 0.19
Coumarins
→ Shikimates and Phenylpropanoids
Chemical class (see Help for how classes are assigned)
| NPClassifier class | — |
|---|---|
| NPClassifier superclass | — |
| NPClassifier pathway | Shikimates and Phenylpropanoids |
| ClassyFire superclass | — |
| Inferred class | Simple coumarins (inferred_xgb_v135b) |
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 XOMFEDUCECRJQA.
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_0000005 (this compound) | XOMFEDUCECRJQA-LGIRGXTLSA-N | COCONUT | CC BY 4.0 |
| Protonation and charge states (1 entry with a different charge state) | |||
| THEO_0000006 | XOMFEDUCECRJQA-LGIRGXTLSA-M | COCONUT | CC BY 4.0 |
ADMET Predictions (ADMET-AI)
| Lipinski | 3.0000 |
|---|---|
| QED | 0.5181 |
| stereo_centers | 3.0000 |
| PAINS_alert | 0.0000 |
| BRENK_alert | 0.0000 |
| NIH_alert | 0.0000 |
| AMES | 0.3942 |
| BBB_Martins | 0.1868 |
| Bioavailability_Ma | 0.6681 |
| CYP1A2_Veith | 0.1635 |
| CYP2C19_Veith | 0.5188 |
| CYP2C9_Substrate_CarbonMangels | 0.1572 |
| CYP2C9_Veith | 0.5870 |
| CYP2D6_Substrate_CarbonMangels | 0.0520 |
| CYP2D6_Veith | 0.0899 |
| CYP3A4_Substrate_CarbonMangels | 0.7031 |
| CYP3A4_Veith | 0.6109 |
| Carcinogens_Lagunin | 0.1292 |
| ClinTox | 0.0760 |
| DILI | 0.8858 |
| HIA_Hou | 0.9944 |
| NR_AR_LBD | 0.0875 |
| NR_AR | 0.0395 |
| NR_AhR | 0.1975 |
| NR_Aromatase | 0.4580 |
| NR_ER_LBD | 0.2410 |
| NR_ER | 0.3611 |
| NR_PPAR_gamma | 0.3177 |
| PAMPA_NCATS | 0.7688 |
| Pgp_Broccatelli | 0.8337 |
| SR_ARE | 0.7690 |
| SR_ATAD5 | 0.2743 |
| SR_HSE | 0.4771 |
| SR_MMP | 0.8595 |
| SR_p53 | 0.6616 |
| Skin_Reaction | 0.4875 |
| hERG | 0.6084 |
| Caco2_Wang | -4.6800 |
| Clearance_Hepatocyte_AZ | 42.6096 |
| Clearance_Microsome_AZ | 73.9354 |
| Half_Life_Obach | 55.1553 |
| HydrationFreeEnergy_FreeSolv | -15.5114 |
| LD50_Zhu | 4.2453 |
| Lipophilicity_AstraZeneca | 3.7733 |
| PPBR_AZ | 100.0000 (raw: 101.5691) |
| Solubility_AqSolDB | -6.0656 |
| VDss_Lombardo | 4.4717 |