Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
[(1S,4R,6S,8S,9S,10R,11S,13S,15R)-6,8,15-triacetyloxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Synonyms: No synonyms reported
THEO_0000000 plant CC BY 4.0Structure
| SMILES | C=C1[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@@](CC(=O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]43C)(C2)[C@@H]1OC(C)=O |
|---|---|
| InChIKey | HJVZODUKGZYRNN-ULMPZENDSA-N |
Properties
| Exact mass | 518.25 |
|---|---|
| LogP | 3.32 |
| TPSA | 122.3 |
| HBA | 9.0 |
| HBD | 0.0 |
| Rings | 4.0 |
| Rotatable bonds | 4.0 |
Provenance
| Primary source | COCONUT |
|---|---|
| Also found in | COCONUT LOTUS |
| Attested species | Isodon inflexus |
| Geographic regions | East Asia |
| References | 10.1016/0031-9422(89)80128-1 |
| License | CC BY 4.0 |
| License provenance |
Resolved via most-restrictive-wins across 2 attesting sources.
COCONUT:
CC BY 4.0
LOTUS:
CC BY 4.0
|
Taxonomic classification
| Kingdom | plant (resolved) |
|---|---|
| Phylum | Streptophyta (resolved) |
| Class | Magnoliopsida (resolved) |
| Order | Lamiales (resolved) |
| Family | Lamiaceae (resolved) |
| Genus | Isodon (resolved) |
| Attested genera | Isodon |
| Attested families | Lamiaceae |
| Native to (continents) | Asia-temperate (WCVP) |
| Native to (regions) | China, Eastern Asia (WCVP TDWG level 2) |
Chemical classification
Kaurane and Phyllocladane diterpenoids
Curated
Diterpenoids
→ Terpenoids
Chemical class (see Help for how classes are assigned)
| NPClassifier class | Kaurane and Phyllocladane diterpenoids |
|---|---|
| NPClassifier superclass | Diterpenoids |
| NPClassifier pathway | Terpenoids |
| ClassyFire superclass | Lipids and lipid-like molecules |
| Inferred class | — |
NPClassifier hierarchy
- Kaurane and Phyllocladane diterpenoids → Diterpenoids → Terpenoids
ADMET Predictions (ADMET-AI)
| Lipinski | 3.0000 |
|---|---|
| QED | 0.3132 |
| stereo_centers | 9.0000 |
| PAINS_alert | 0.0000 |
| BRENK_alert | 2.0000 |
| NIH_alert | 0.0000 |
| AMES | 0.6768 |
| BBB_Martins | 0.8793 |
| Bioavailability_Ma | 0.7568 |
| CYP1A2_Veith | 0.0006 |
| CYP2C19_Veith | 0.0258 |
| CYP2C9_Substrate_CarbonMangels | 0.0503 |
| CYP2C9_Veith | 0.0095 |
| CYP2D6_Substrate_CarbonMangels | 0.1307 |
| CYP2D6_Veith | 0.0373 |
| CYP3A4_Substrate_CarbonMangels | 0.8118 |
| CYP3A4_Veith | 0.1342 |
| Carcinogens_Lagunin | 0.0122 |
| ClinTox | 0.2502 |
| DILI | 0.1944 |
| HIA_Hou | 0.9989 |
| NR_AR_LBD | 0.2212 |
| NR_AR | 0.3362 |
| NR_AhR | 0.0028 |
| NR_Aromatase | 0.0607 |
| NR_ER_LBD | 0.0656 |
| NR_ER | 0.1630 |
| NR_PPAR_gamma | 0.0191 |
| PAMPA_NCATS | 0.9217 |
| Pgp_Broccatelli | 0.3584 |
| SR_ARE | 0.2727 |
| SR_ATAD5 | 0.0226 |
| SR_HSE | 0.0561 |
| SR_MMP | 0.1060 |
| SR_p53 | 0.1315 |
| Skin_Reaction | 0.4832 |
| hERG | 0.4478 |
| Caco2_Wang | -4.4881 |
| Clearance_Hepatocyte_AZ | 122.8733 |
| Clearance_Microsome_AZ | 111.4143 |
| Half_Life_Obach | 0.0000 (raw: -10.3165) |
| HydrationFreeEnergy_FreeSolv | -11.0895 |
| LD50_Zhu | 1.9992 |
| Lipophilicity_AstraZeneca | 2.0306 |
| PPBR_AZ | 84.0169 |
| Solubility_AqSolDB | -4.2216 |
| VDss_Lombardo | 0.0000 (raw: -1.4641) |