← Back to results

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

(1R,2R,5S,6R,9R,10R)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-2,5-diol

Synonyms: No synonyms reported

THEO_0622020 fungi Unspecified

Structure

SMILESCCCCCC[C@H]1O[C@@]23O[C@@H]1CC[C@@H]2[C@@H](O)CC[C@H]3O
InChIKeyGBDGOAVPCDIMFE-JXEZDRHFSA-N

Properties

Exact mass284.20
LogP2.36
TPSA58.9
HBA4.0
HBD2.0
Rings3.0
Rotatable bonds5.0

Provenance

Primary sourceCOCONUT
Also found in COCONUT TMDB_Trichoderma LOTUS
Attested speciesTrichoderma koningii
Geographic regionsSouth Asia
References 10.1080/00021369.1989.10869746
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

Kingdomfungi (resolved)
PhylumAscomycota (resolved)
ClassSordariomycetes (resolved)
OrderHypocreales (resolved)
FamilyHypocreaceae (resolved)
GenusTrichoderma (resolved)
Attested generaTrichoderma
Attested familiesHypocreaceae

Chemical classification

Fatty alcohols Inferred (XGBoost) confidence 0.10
Fatty acyls → Fatty acids
Chemical class (see Help for how classes are assigned)
NPClassifier class—
NPClassifier superclass—
NPClassifier pathwayPolyketides
ClassyFire superclassOrganoheterocyclic compounds
Inferred classFatty alcohols (inferred_xgb_v135b)

Stereoisomer family overview

11 family members; click any structure to navigate.

Label font | Subfigure size | SVG PDF PNG

InChIKey family (full 27-character InChIKey)

11 compounds in the corpus share the connectivity prefix GBDGOAVPCDIMFE. 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_0622020 (this compound) GBDGOAVPCDIMFE-JXEZDRHFSA-N COCONUT Unspecified
Stereoisomers (9 entries with different stereo configuration)
THEO_0004886 GBDGOAVPCDIMFE-SBOZNWLOSA-N COCONUT Unspecified
THEO_0050445 GBDGOAVPCDIMFE-VTMBPIDISA-N COCONUT Unspecified
THEO_0942478 GBDGOAVPCDIMFE-VZHJNEJGSA-N COCONUT CC BY-NC 4.0
THEO_0008487 GBDGOAVPCDIMFE-HLZFJGBKSA-N COCONUT CC BY 4.0
THEO_0219424 GBDGOAVPCDIMFE-KLOLGFOXSA-N COCONUT CC BY 4.0
THEO_0263091 GBDGOAVPCDIMFE-LGFJLYTPSA-N COCONUT CC BY 4.0
THEO_0480855 GBDGOAVPCDIMFE-SDSMMKDESA-N COCONUT CC BY 4.0
THEO_0530686 GBDGOAVPCDIMFE-GTDBDLECSA-N COCONUT CC BY 4.0
THEO_0639890 GBDGOAVPCDIMFE-VJQRDGCPSA-N COCONUT CC BY 4.0
Stereo-unspecified (from source SMILES) (1 entry)
THEO_0884287 GBDGOAVPCDIMFE-UHFFFAOYSA-N EMNPD Unspecified

ADMET Predictions (ADMET-AI)

Lipinski4.0000
QED0.7610
stereo_centers6.0000
PAINS_alert0.0000
BRENK_alert1.0000
NIH_alert0.0000
AMES0.4242
BBB_Martins0.8407
Bioavailability_Ma0.7728
CYP1A2_Veith0.0190
CYP2C19_Veith0.0676
CYP2C9_Substrate_CarbonMangels0.1228
CYP2C9_Veith0.0200
CYP2D6_Substrate_CarbonMangels0.3234
CYP2D6_Veith0.0294
CYP3A4_Substrate_CarbonMangels0.6733
CYP3A4_Veith0.0509
Carcinogens_Lagunin0.0252
ClinTox0.1103
DILI0.1639
HIA_Hou0.9986
NR_AR_LBD0.0481
NR_AR0.0683
NR_AhR0.0121
NR_Aromatase0.1044
NR_ER_LBD0.0738
NR_ER0.1519
NR_PPAR_gamma0.0685
PAMPA_NCATS0.8935
Pgp_Broccatelli0.3609
SR_ARE0.2707
SR_ATAD50.0172
SR_HSE0.0649
SR_MMP0.2793
SR_p530.0825
Skin_Reaction0.5218
hERG0.4146
Caco2_Wang-4.4713
Clearance_Hepatocyte_AZ88.8895
Clearance_Microsome_AZ45.0908
Half_Life_Obach26.4581
HydrationFreeEnergy_FreeSolv-8.8375
LD50_Zhu1.9921
Lipophilicity_AstraZeneca2.4429
PPBR_AZ69.0369
Solubility_AqSolDB-3.1900
VDss_Lombardo6.6419
Show all ADMET

External links

Google PubChem COCONUT JSON ADMET