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(3,12-Dihydroxy-6,9-dimethyl-14-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl) acetate

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 163cec72-9270-4f40-8624-12192c6e7c71
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name (3,12-dihydroxy-6,9-dimethyl-14-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl) acetate
SMILES (Canonical) CC(C)C1C(C(C2C1(CCC3(CCC(C4=C3C2OC4=O)O)C)C)O)OC(=O)C
SMILES (Isomeric) CC(C)C1C(C(C2C1(CCC3(CCC(C4=C3C2OC4=O)O)C)C)O)OC(=O)C
InChI InChI=1S/C22H32O6/c1-10(2)14-19(27-11(3)23)17(25)16-18-15-13(20(26)28-18)12(24)6-7-21(15,4)8-9-22(14,16)5/h10,12,14,16-19,24-25H,6-9H2,1-5H3
InChI Key YMAVCQMSHJECFY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H32O6
Molecular Weight 392.50 g/mol
Exact Mass 392.21988874 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.36
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3,12-Dihydroxy-6,9-dimethyl-14-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9869 98.69%
Caco-2 + 0.5266 52.66%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7891 78.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8729 87.29%
OATP1B3 inhibitior + 0.8643 86.43%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6571 65.71%
BSEP inhibitior - 0.6415 64.15%
P-glycoprotein inhibitior - 0.5132 51.32%
P-glycoprotein substrate - 0.7822 78.22%
CYP3A4 substrate + 0.6542 65.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9055 90.55%
CYP3A4 inhibition - 0.5599 55.99%
CYP2C9 inhibition + 0.5709 57.09%
CYP2C19 inhibition - 0.6437 64.37%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition + 0.5791 57.91%
CYP2C8 inhibition - 0.8498 84.98%
CYP inhibitory promiscuity - 0.9163 91.63%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5274 52.74%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9434 94.34%
Skin irritation + 0.5600 56.00%
Skin corrosion - 0.9119 91.19%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5301 53.01%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5761 57.61%
skin sensitisation - 0.8164 81.64%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.6827 68.27%
Acute Oral Toxicity (c) I 0.3363 33.63%
Estrogen receptor binding + 0.6682 66.82%
Androgen receptor binding + 0.5905 59.05%
Thyroid receptor binding + 0.6181 61.81%
Glucocorticoid receptor binding + 0.6434 64.34%
Aromatase binding + 0.5950 59.50%
PPAR gamma + 0.5479 54.79%
Honey bee toxicity - 0.6956 69.56%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5850 58.50%
Fish aquatic toxicity + 0.9909 99.09%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.65% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.38% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.38% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.36% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.94% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.80% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.48% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.21% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.94% 96.77%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.71% 95.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.96% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.38% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.77% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 83.28% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.27% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.06% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.80% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.67% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.65% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.51% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 81.43% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.25% 95.56%
CHEMBL5028 O14672 ADAM10 81.15% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.62% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 80.57% 94.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.02% 93.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163065522
LOTUS LTS0222036
wikiData Q104201826