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

Cyclonerodiol

Synonyms: No synonyms reported

THEO_0835591 fungi CC BY-NC 4.0

Structure

SMILES	CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@](C)(O)[C@H]1C
InChIKey	ZBJPVPFEDGYYBD-GBJTYRQASA-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 CSIRO LOTUS
Attested species	Trichoderma harzianum; Trichoderma koningii; Trichoderma polysporum; Fusarium culmorum; Fusarium fujikuroi; Gibberella fujikuroi; Hypocrea pachybasioides; Trichothecium roseum
Geographic regions	Australia
References	10.1002/MRC.1260280721 10.1016/0031-9422(91)83625-U 10.1016/s0040-4039(01)91612-0 (+10 more, show all)
License	CC BY-NC 4.0
License provenance	Resolved via most-restrictive-wins across 3 attesting sources. COCONUT: CC BY 4.0 CSIRO: CC BY-NC 4.0 LOTUS: CC BY 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, Fusarium, Botrytis, Myrothecium, Trichothecium
Attested families	Sclerotiniaceae, Nectriaceae, Hypocreaceae, Stachybotryaceae

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.

Label font | Subfigure size | SVG PDF PNG

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_0835591 (this compound)	ZBJPVPFEDGYYBD-GBJTYRQASA-N	COCONUT	CC BY-NC 4.0
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_0541379	ZBJPVPFEDGYYBD-BYNSBNAKSA-N	COCONUT	Unspecified
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	0.1834
BBB_Martins	0.8943
Bioavailability_Ma	0.8355
CYP1A2_Veith	0.0248
CYP2C19_Veith	0.0254
CYP2C9_Substrate_CarbonMangels	0.1157
CYP2C9_Veith	0.0124
CYP2D6_Substrate_CarbonMangels	0.6204
CYP2D6_Veith	0.0845
CYP3A4_Substrate_CarbonMangels	0.5064
CYP3A4_Veith	0.0295
Carcinogens_Lagunin	0.0705
ClinTox	0.0805
DILI	0.0419
HIA_Hou	0.9990
NR_AR_LBD	0.0063
NR_AR	0.0214
NR_AhR	0.0045
NR_Aromatase	0.0130
NR_ER_LBD	0.0183
NR_ER	0.0701
NR_PPAR_gamma	0.0044
PAMPA_NCATS	0.9598
Pgp_Broccatelli	0.0903
SR_ARE	0.0594
SR_ATAD5	0.0010
SR_HSE	0.0199
SR_MMP	0.0420
SR_p53	0.0057
Skin_Reaction	0.7888
hERG	0.4529
Caco2_Wang	-4.2003
Clearance_Hepatocyte_AZ	93.8293
Clearance_Microsome_AZ	46.3737
Half_Life_Obach	20.0039
HydrationFreeEnergy_FreeSolv	-6.6721
LD50_Zhu	1.9374
Lipophilicity_AstraZeneca	2.0848
PPBR_AZ	55.1464
Solubility_AqSolDB	-2.4689
VDss_Lombardo	3.8414

Show all ADMET

External links

Google PubChem COCONUT JSON ADMET