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3-Ketoapotrichothecene

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 bc09b934-05e4-454e-b09f-bc3e5a59fb4a
Taxonomy Organoheterocyclic compounds > Tetrahydrofurans
IUPAC Name (3aR,4aS,8aR,8bR)-3a-(hydroxymethyl)-6,8a,8b-trimethyl-3,4a,7,8-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-one
SMILES (Canonical) CC1=CC2C(CC1)(C3(CC(=O)CC3(O2)CO)C)C
SMILES (Isomeric) CC1=C[C@H]2[C@](CC1)([C@]3(CC(=O)C[C@]3(O2)CO)C)C
InChI InChI=1S/C15H22O3/c1-10-4-5-13(2)12(6-10)18-15(9-16)8-11(17)7-14(13,15)3/h6,12,16H,4-5,7-9H2,1-3H3/t12-,13-,14+,15-/m0/s1
InChI Key JJBMWLFFOIHRLZ-XQLPTFJDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O3
Molecular Weight 250.33 g/mol
Exact Mass 250.15689456 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 0.80
Atomic LogP (AlogP) 2.23
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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RA7ZL8NMY7
UNII-RA7ZL8NMY7
(3aR,4aS,8aR,8bR)-3a-(Hydroxymethyl)-6,8a,8b-trimethyl-3,4a,7,8-tetrahydro-1H-cyclopenta(b)benzofuran-2-one
122470-39-7
2H-Cyclopenta(b)benzofuran-2-one, 1,3,3a,4a,7,8,8a,8b-octahydro-3a-(hydroxymethyl)-6,8a,8b-trimethyl-, (3ar-(3aalpha,4aalpha,8abeta,8balpha))-
2H-CYCLOPENTA(B)BENZOFURAN-2-ONE, 1,3,3A,4A,7,8,8A,8B-OCTAHYDRO-3A-(HYDROXYMETHYL)-6,8A,8B-TRIMETHYL-, (3AR-(3A.ALPHA.,4A.ALPHA.,8A.BETA.,8B.ALPHA.))-

2D Structure

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2D Structure of 3-Ketoapotrichothecene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9939 99.39%
Caco-2 + 0.8705 87.05%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7396 73.96%
OATP2B1 inhibitior - 0.8531 85.31%
OATP1B1 inhibitior + 0.8593 85.93%
OATP1B3 inhibitior + 0.9640 96.40%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior + 0.6290 62.90%
BSEP inhibitior - 0.7794 77.94%
P-glycoprotein inhibitior - 0.9535 95.35%
P-glycoprotein substrate - 0.9069 90.69%
CYP3A4 substrate + 0.5817 58.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7950 79.50%
CYP3A4 inhibition - 0.7296 72.96%
CYP2C9 inhibition - 0.7799 77.99%
CYP2C19 inhibition - 0.8114 81.14%
CYP2D6 inhibition - 0.9482 94.82%
CYP1A2 inhibition - 0.6974 69.74%
CYP2C8 inhibition - 0.7341 73.41%
CYP inhibitory promiscuity - 0.8351 83.51%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5448 54.48%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.7828 78.28%
Skin irritation - 0.5270 52.70%
Skin corrosion - 0.9469 94.69%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7553 75.53%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.5540 55.40%
skin sensitisation - 0.8496 84.96%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6456 64.56%
Acute Oral Toxicity (c) III 0.6212 62.12%
Estrogen receptor binding - 0.7226 72.26%
Androgen receptor binding + 0.6022 60.22%
Thyroid receptor binding - 0.6987 69.87%
Glucocorticoid receptor binding - 0.7056 70.56%
Aromatase binding - 0.5424 54.24%
PPAR gamma - 0.5670 56.70%
Honey bee toxicity - 0.8630 86.30%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9237 92.37%

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 93.99% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.18% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.11% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 88.73% 89.63%
CHEMBL2581 P07339 Cathepsin D 85.70% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.80% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.57% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.73% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.98% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.71% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.43% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.88% 94.75%

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 14408093
LOTUS LTS0231884
wikiData Q77373232