Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
(1R,3S,5S,8S,9S,13S,14R)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.01,11.03,5.03,9]octadec-6-ene-12,17-dione
Synonyms: No synonyms reported
THEO_0965690 fungi CC BY-NC 4.0Structure
| SMILES | COC1=CC=C([C@H]2SS[C@@]34C[C@]56O[C@H]5C=C[C@H](O)[C@@H]6ON3C(=O)[C@@H]2NC4=O)C(O)=C1OC |
|---|---|
| InChIKey | VZUFPCHAVLFFAY-LESOSWKESA-N |
Properties
| Exact mass | 480.07 |
|---|---|
| LogP | 0.64 |
| TPSA | 130.1 |
| HBA | 10.0 |
| HBD | 3.0 |
| Rings | 7.0 |
| Rotatable bonds | 3.0 |
Provenance
| Primary source | COCONUT |
|---|---|
| Also found in | NPASS LOTUS COCONUT |
| Attested species | Trichoderma virens; Gliocladium virens |
| Geographic regions | global / unresolved |
| References | 10.7164/ANTIBIOTICS.35.1326 |
| License | CC BY-NC 4.0 |
| License provenance |
Resolved via most-restrictive-wins across 3 attesting sources.
COCONUT:
CC BY 4.0
LOTUS:
CC BY 4.0
NPASS:
CC BY-NC 4.0
|
Taxonomic classification
| Kingdom | fungi (resolved) |
|---|---|
| Phylum | Ascomycota (resolved) |
| Class | Sordariomycetes (resolved) |
| Order | Hypocreales (resolved) |
| Family | Hypocreaceae (resolved) |
| Genus | Trichoderma (resolved) |
| Attested genera | Trichoderma |
| Attested families | Hypocreaceae |
Chemical classification
Thiodiketopiperazine alkaloids
Curated
Peptide alkaloids
→ Alkaloids
Chemical class (see Help for how classes are assigned)
| NPClassifier class | Thiodiketopiperazine alkaloids |
|---|---|
| NPClassifier superclass | Peptide alkaloids |
| NPClassifier pathway | Alkaloids |
| ClassyFire superclass | Benzenoids |
| Inferred class | — |
NPClassifier hierarchy
- Thiodiketopiperazine alkaloids → Peptide alkaloids → Alkaloids
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 VZUFPCHAVLFFAY.
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_0965690 (this compound) | VZUFPCHAVLFFAY-LESOSWKESA-N | COCONUT | CC BY-NC 4.0 |
| Stereoisomers (3 entries with different stereo configuration) | |||
| THEO_0678792 | VZUFPCHAVLFFAY-GGLVFAGASA-N | COCONUT | Unspecified |
| THEO_0881584 | VZUFPCHAVLFFAY-QEZWNWIZSA-N | MIBiG | Unspecified |
| THEO_0532167 | VZUFPCHAVLFFAY-GGLVFAGASA-M | COCONUT | CC BY 4.0 |
| Stereo-unspecified (from source SMILES) (1 entry) | |||
| THEO_1082960 | VZUFPCHAVLFFAY-UHFFFAOYSA-N | LOTUS | CC BY 4.0 |
| Protonation and charge states (1 entry with a different charge state) | |||
| THEO_0007166 | VZUFPCHAVLFFAY-LESOSWKESA-M | COCONUT | CC BY 4.0 |
ADMET Predictions (ADMET-AI)
| Lipinski | 4.0000 |
|---|---|
| QED | 0.3219 |
| stereo_centers | 7.0000 |
| PAINS_alert | 0.0000 |
| BRENK_alert | 3.0000 |
| NIH_alert | 0.0000 |
| AMES | 0.7086 |
| BBB_Martins | 0.1390 |
| Bioavailability_Ma | 0.7251 |
| CYP1A2_Veith | 0.0003 |
| CYP2C19_Veith | 0.0263 |
| CYP2C9_Substrate_CarbonMangels | 0.0374 |
| CYP2C9_Veith | 0.0092 |
| CYP2D6_Substrate_CarbonMangels | 0.0102 |
| CYP2D6_Veith | 0.0075 |
| CYP3A4_Substrate_CarbonMangels | 0.4335 |
| CYP3A4_Veith | 0.0292 |
| Carcinogens_Lagunin | 0.0333 |
| ClinTox | 0.1542 |
| DILI | 0.8650 |
| HIA_Hou | 0.8253 |
| NR_AR_LBD | 0.1283 |
| NR_AR | 0.0770 |
| NR_AhR | 0.0099 |
| NR_Aromatase | 0.1386 |
| NR_ER_LBD | 0.0480 |
| NR_ER | 0.1447 |
| NR_PPAR_gamma | 0.0923 |
| PAMPA_NCATS | 0.1163 |
| Pgp_Broccatelli | 0.0903 |
| SR_ARE | 0.2631 |
| SR_ATAD5 | 0.1609 |
| SR_HSE | 0.0323 |
| SR_MMP | 0.2398 |
| SR_p53 | 0.3845 |
| Skin_Reaction | 0.3274 |
| hERG | 0.1864 |
| Caco2_Wang | -5.5345 |
| Clearance_Hepatocyte_AZ | 33.5973 |
| Clearance_Microsome_AZ | 60.7011 |
| Half_Life_Obach | 0.0000 (raw: -1.8740) |
| HydrationFreeEnergy_FreeSolv | -18.0434 |
| LD50_Zhu | 3.2142 |
| Lipophilicity_AstraZeneca | 1.7039 |
| PPBR_AZ | 86.0618 |
| Solubility_AqSolDB | -4.0253 |
| VDss_Lombardo | 0.0000 (raw: -0.6349) |