Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
(1R,2S,3S)-3-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentan-1-ol
Synonyms: No synonyms reported
THEO_0541379 fungi UnspecifiedStructure
| SMILES | CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@](C)(O)[C@H]1C |
|---|---|
| InChIKey | ZBJPVPFEDGYYBD-BYNSBNAKSA-N |
Properties
| Exact mass | 240.21 |
|---|---|
| LogP | 3.28 |
| TPSA | 40.5 |
| HBA | 2.0 |
| HBD | 2.0 |
| Rings | 1.0 |
| Rotatable bonds | 4.0 |
Provenance
| Primary source | COCONUT |
|---|---|
| Also found in | COCONUT TMDB_Trichoderma LOTUS |
| Attested species | Fusarium fujikuroi; Trichoderma polysporum |
| Geographic regions | South Asia |
| References | 10.1021/JA00478A071 10.1248/CPB.32.4419 |
| 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 | Nectriaceae (resolved) |
| Genus | Fusarium (resolved) |
| Attested genera | Trichoderma, Fusarium |
| Attested families | Nectriaceae, Hypocreaceae |
Chemical classification
Cyclonerane sesquiterpenoids
Curated
Sesquiterpenoids
→ Terpenoids
Chemical class (see Help for how classes are assigned)
| NPClassifier class | Cyclonerane sesquiterpenoids |
|---|---|
| NPClassifier superclass | Sesquiterpenoids |
| NPClassifier pathway | Terpenoids |
| ClassyFire superclass | Lipids and lipid-like molecules |
| Inferred class | — |
NPClassifier hierarchy
- Cyclonerane sesquiterpenoids → Sesquiterpenoids → Terpenoids
Stereoisomer family overview
6 family members; click any structure to navigate.
InChIKey family (full 27-character InChIKey)
6 compounds in the corpus share the connectivity prefix ZBJPVPFEDGYYBD.
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_0541379 (this compound) | ZBJPVPFEDGYYBD-BYNSBNAKSA-N | COCONUT | Unspecified |
| Stereoisomers (4 entries with different stereo configuration) | |||
| THEO_0371778 | ZBJPVPFEDGYYBD-YJNKXOJESA-N | COCONUT | CC BY 4.0 |
| THEO_0420178 | ZBJPVPFEDGYYBD-CBBWQLFWSA-N | COCONUT | CC BY 4.0 |
| THEO_0835591 | ZBJPVPFEDGYYBD-GBJTYRQASA-N | COCONUT | CC BY-NC 4.0 |
| THEO_0613580 | ZBJPVPFEDGYYBD-BARDWOONSA-N | COCONUT | CC BY 4.0 |
| Stereo-unspecified (from source SMILES) (1 entry) | |||
| THEO_1000518 | ZBJPVPFEDGYYBD-UHFFFAOYSA-N | TMDB_Trichoderma | Unspecified |
ADMET Predictions (ADMET-AI)
| Lipinski | 4.0000 |
|---|---|
| QED | 0.7403 |
| stereo_centers | 4.0000 |
| PAINS_alert | 0.0000 |
| BRENK_alert | 1.0000 |
| NIH_alert | 0.0000 |
| AMES | 0.1558 |
| BBB_Martins | 0.8883 |
| Bioavailability_Ma | 0.8435 |
| CYP1A2_Veith | 0.0244 |
| CYP2C19_Veith | 0.0228 |
| CYP2C9_Substrate_CarbonMangels | 0.1005 |
| CYP2C9_Veith | 0.0099 |
| CYP2D6_Substrate_CarbonMangels | 0.6468 |
| CYP2D6_Veith | 0.0811 |
| CYP3A4_Substrate_CarbonMangels | 0.4563 |
| CYP3A4_Veith | 0.0211 |
| Carcinogens_Lagunin | 0.0747 |
| ClinTox | 0.0689 |
| DILI | 0.0360 |
| HIA_Hou | 0.9987 |
| NR_AR_LBD | 0.0047 |
| NR_AR | 0.0178 |
| NR_AhR | 0.0038 |
| NR_Aromatase | 0.0108 |
| NR_ER_LBD | 0.0155 |
| NR_ER | 0.0680 |
| NR_PPAR_gamma | 0.0041 |
| PAMPA_NCATS | 0.9587 |
| Pgp_Broccatelli | 0.0790 |
| SR_ARE | 0.0519 |
| SR_ATAD5 | 0.0007 |
| SR_HSE | 0.0157 |
| SR_MMP | 0.0408 |
| SR_p53 | 0.0044 |
| Skin_Reaction | 0.8068 |
| hERG | 0.4459 |
| Caco2_Wang | -4.1797 |
| Clearance_Hepatocyte_AZ | 93.2799 |
| Clearance_Microsome_AZ | 46.5990 |
| Half_Life_Obach | 21.2867 |
| HydrationFreeEnergy_FreeSolv | -6.4939 |
| LD50_Zhu | 1.9716 |
| Lipophilicity_AstraZeneca | 2.1193 |
| PPBR_AZ | 54.8546 |
| Solubility_AqSolDB | -2.4837 |
| VDss_Lombardo | 3.8817 |