Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
Unnamed compound
Synonyms: No synonyms reported
THEO_0000007 plant CC BY 4.0Structure
| SMILES | C[C@]12CC[C@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@]1(C)CCC(c2ccccc2)(c2ccccc2)O1 |
|---|---|
| InChIKey | OHAANEIIOVTZON-BBJWTENBSA-N |
Properties
| Exact mass | 508.33 |
|---|---|
| LogP | 8.65 |
| TPSA | 26.3 |
| HBA | 2.0 |
| HBD | 0.0 |
| Rings | 7.0 |
| Rotatable bonds | 3.0 |
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
Androstane steroids
Curated
Steroids
→ Terpenoids
Chemical class (see Help for how classes are assigned)
| NPClassifier class | Androstane steroids |
|---|---|
| NPClassifier superclass | Steroids |
| NPClassifier pathway | Terpenoids |
| ClassyFire superclass | — |
| Inferred class | — |
NPClassifier hierarchy
- Androstane steroids → Steroids → Terpenoids
Stereoisomer family overview
9 family members; click any structure to navigate.
InChIKey family (full 27-character InChIKey)
9 compounds in the corpus share the connectivity prefix OHAANEIIOVTZON.
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_0000007 (this compound) | OHAANEIIOVTZON-BBJWTENBSA-N | COCONUT | CC BY 4.0 |
| Stereoisomers (8 entries with different stereo configuration) | |||
| THEO_0121539 | OHAANEIIOVTZON-POFDKVPJSA-N | COCONUT | CC BY 4.0 |
| THEO_0259848 | OHAANEIIOVTZON-BZBRHFGUSA-N | COCONUT | CC BY 4.0 |
| THEO_0265498 | OHAANEIIOVTZON-QECRFXHISA-N | COCONUT | CC BY 4.0 |
| THEO_0506183 | OHAANEIIOVTZON-UROBRYDDSA-N | COCONUT | CC BY 4.0 |
| THEO_0616980 | OHAANEIIOVTZON-CVZSTDQWSA-N | COCONUT | CC BY 4.0 |
| THEO_0639923 | OHAANEIIOVTZON-JZMDUVNLSA-N | COCONUT | CC BY 4.0 |
| THEO_0715838 | OHAANEIIOVTZON-FIXOXVDHSA-N | COCONUT | CC BY 4.0 |
| THEO_0756735 | OHAANEIIOVTZON-VZBIJMOYSA-N | COCONUT | CC BY 4.0 |
ADMET Predictions (ADMET-AI)
| Lipinski | 2.0000 |
|---|---|
| QED | 0.4146 |
| stereo_centers | 7.0000 |
| PAINS_alert | 0.0000 |
| BRENK_alert | 0.0000 |
| NIH_alert | 0.0000 |
| AMES | 0.0964 |
| BBB_Martins | 0.7314 |
| Bioavailability_Ma | 0.6737 |
| CYP1A2_Veith | 0.0496 |
| CYP2C19_Veith | 0.3030 |
| CYP2C9_Substrate_CarbonMangels | 0.1297 |
| CYP2C9_Veith | 0.3428 |
| CYP2D6_Substrate_CarbonMangels | 0.0444 |
| CYP2D6_Veith | 0.0066 |
| CYP3A4_Substrate_CarbonMangels | 0.7956 |
| CYP3A4_Veith | 0.5478 |
| Carcinogens_Lagunin | 0.0132 |
| ClinTox | 0.0175 |
| DILI | 0.1116 |
| HIA_Hou | 1.0000 |
| NR_AR_LBD | 0.6210 |
| NR_AR | 0.8680 |
| NR_AhR | 0.0041 |
| NR_Aromatase | 0.1040 |
| NR_ER_LBD | 0.7129 |
| NR_ER | 0.8894 |
| NR_PPAR_gamma | 0.0060 |
| PAMPA_NCATS | 0.9864 |
| Pgp_Broccatelli | 0.8072 |
| SR_ARE | 0.7264 |
| SR_ATAD5 | 0.0062 |
| SR_HSE | 0.0793 |
| SR_MMP | 0.4752 |
| SR_p53 | 0.0794 |
| Skin_Reaction | 0.4454 |
| hERG | 0.5608 |
| Caco2_Wang | -5.1716 |
| Clearance_Hepatocyte_AZ | 111.4378 |
| Clearance_Microsome_AZ | 114.4647 |
| Half_Life_Obach | 40.2500 |
| HydrationFreeEnergy_FreeSolv | -8.4896 |
| LD50_Zhu | 2.4460 |
| Lipophilicity_AstraZeneca | 4.5563 |
| PPBR_AZ | 100.0000 (raw: 108.3339) |
| Solubility_AqSolDB | -6.2875 |
| VDss_Lombardo | 0.0000 (raw: -1.0596) |