Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.

Gliovirin

Synonyms: No synonyms reported

THEO_0678792 fungi Unspecified

Structure

SMILES	COc1ccc([C@H]2SS[C@@]34C[C@]56O[C@H]5C=C[C@@H](O)[C@@H]6O[N@@H+]3C(=O)[C@@H]2N=C4O)c([O-])c1OC
InChIKey	VZUFPCHAVLFFAY-GGLVFAGASA-N

Properties

Exact mass	480.07
LogP	-0.57
TPSA	137.6
HBA	10.0
HBD	3.0
Rings	7.0
Rotatable bonds	3.0

Provenance

Primary source	COCONUT
Also found in	COCONUT TMDB_Trichoderma LOTUS
Attested species	Trichoderma virens
Geographic regions	South Asia
References	10.1139/M83-053 10.1139/M92-210 10.7164/ANTIBIOTICS.47.942
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	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.

Label font | Subfigure size | SVG PDF PNG

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_0678792 (this compound)	VZUFPCHAVLFFAY-GGLVFAGASA-N	COCONUT	Unspecified
Stereoisomers (3 entries with different stereo configuration)
THEO_0881584	VZUFPCHAVLFFAY-QEZWNWIZSA-N	MIBiG	Unspecified
THEO_0965690	VZUFPCHAVLFFAY-LESOSWKESA-N	COCONUT	CC BY-NC 4.0
THEO_0007166	VZUFPCHAVLFFAY-LESOSWKESA-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_0532167	VZUFPCHAVLFFAY-GGLVFAGASA-M	COCONUT	CC BY 4.0

ADMET Predictions (ADMET-AI)

Lipinski	4.0000
QED	0.2930
stereo_centers	8.0000
PAINS_alert	0.0000
BRENK_alert	3.0000
NIH_alert	0.0000
AMES	0.2948
BBB_Martins	0.0896
Bioavailability_Ma	0.2283
CYP1A2_Veith	0.0010
CYP2C19_Veith	0.0317
CYP2C9_Substrate_CarbonMangels	0.0009
CYP2C9_Veith	0.0017
CYP2D6_Substrate_CarbonMangels	0.0068
CYP2D6_Veith	0.0064
CYP3A4_Substrate_CarbonMangels	0.0579
CYP3A4_Veith	0.0126
Carcinogens_Lagunin	0.0207
ClinTox	0.0207
DILI	0.1008
HIA_Hou	0.0210
NR_AR_LBD	0.0302
NR_AR	0.1296
NR_AhR	0.0062
NR_Aromatase	0.0095
NR_ER_LBD	0.0248
NR_ER	0.1115
NR_PPAR_gamma	0.0003
PAMPA_NCATS	0.0280
Pgp_Broccatelli	0.0017
SR_ARE	0.0406
SR_ATAD5	0.0179
SR_HSE	0.0018
SR_MMP	0.0137
SR_p53	0.0183
Skin_Reaction	0.3851
hERG	0.1434
Caco2_Wang	-6.0444
Clearance_Hepatocyte_AZ	4.6405
Clearance_Microsome_AZ	39.5213
Half_Life_Obach	0.0000 (raw: -0.8601)
HydrationFreeEnergy_FreeSolv	-19.7930
LD50_Zhu	3.0264
Lipophilicity_AstraZeneca	0.3539
PPBR_AZ	79.2633
Solubility_AqSolDB	-2.9262
VDss_Lombardo	0.0000 (raw: -1.8302)

Show all ADMET

External links

Google PubChem COCONUT JSON ADMET