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Conidione

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 3173b2b0-f1a4-41e9-960b-9a4555c57187
Taxonomy Organoheterocyclic compounds > Isobenzofurans
IUPAC Name (1R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-2-benzofuran-1,5'-cyclohex-2-ene]-1',4'-dione
SMILES (Canonical) CC1=CC2C(CC1)C(OC23CC(=O)C=CC3=O)(C)C
SMILES (Isomeric) CC1=C[C@@H]2[C@H](CC1)C(O[C@]23CC(=O)C=CC3=O)(C)C
InChI InChI=1S/C16H20O3/c1-10-4-6-12-13(8-10)16(19-15(12,2)3)9-11(17)5-7-14(16)18/h5,7-8,12-13H,4,6,9H2,1-3H3/t12-,13+,16+/m0/s1
InChI Key GZXIEHLFGFWNKB-WOSRLPQWSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C16H20O3
Molecular Weight 260.33 g/mol
Exact Mass 260.14124450 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.60
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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Konidion
3',3',6'-Trimethyl-3'a,4',5',7'a-tetrahydro-3'H-spiro[cyclohex-3-ene-1,1'-isobenzofuran]-2,5-dione
InChI=1/C16H20O3/c1-10-4-6-12-13(8-10)16(19-15(12,2)3)9-11(17)5-7-14(16)18/h5,7-8,12-13H,4,6,9H2,1-3H3/t12-,13+,16+/m0/s
rel-(1R,3aS,7aR)-3,3,6-trimethyl-3a,4,5,7a-tetrahydro-2'H,3H,5'H-spiro[2-benzofuran-1,1'-cyclohex[3]ene]-2',5'-dione
spiro[cyclohex-3-ene-1,1'(3'H)-isobenzofuran]-2,5-dione, 3'a,4',5',7'a-tetrahydro-3',3',6'-trimethyl-, (1R,3a'S,7a'R)-

2D Structure

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2D Structure of Conidione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.6857 68.57%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6697 66.97%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.9311 93.11%
OATP1B3 inhibitior + 0.9594 95.94%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior - 0.8136 81.36%
P-glycoprotein inhibitior - 0.9271 92.71%
P-glycoprotein substrate - 0.8833 88.33%
CYP3A4 substrate + 0.6278 62.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8338 83.38%
CYP3A4 inhibition - 0.8975 89.75%
CYP2C9 inhibition - 0.8005 80.05%
CYP2C19 inhibition - 0.6494 64.94%
CYP2D6 inhibition - 0.9151 91.51%
CYP1A2 inhibition - 0.6342 63.42%
CYP2C8 inhibition - 0.8018 80.18%
CYP inhibitory promiscuity - 0.7884 78.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4800 48.00%
Eye corrosion - 0.9809 98.09%
Eye irritation - 0.9230 92.30%
Skin irritation - 0.5510 55.10%
Skin corrosion - 0.8542 85.42%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5456 54.56%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5660 56.60%
skin sensitisation + 0.4800 48.00%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.7276 72.76%
Acute Oral Toxicity (c) III 0.6531 65.31%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding - 0.5066 50.66%
Thyroid receptor binding - 0.6126 61.26%
Glucocorticoid receptor binding - 0.5378 53.78%
Aromatase binding - 0.6810 68.10%
PPAR gamma - 0.4927 49.27%
Honey bee toxicity - 0.8933 89.33%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9595 95.95%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.88% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.10% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.21% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.70% 97.25%
CHEMBL1871 P10275 Androgen Receptor 87.05% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.63% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.68% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.66% 96.09%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.85% 86.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.74% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.59% 92.94%
CHEMBL2581 P07339 Cathepsin D 80.24% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.16% 93.99%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 637005
LOTUS LTS0058768
wikiData Q105024705