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[(1S,2R,7R,9R,10R,11S,12S)-10-hydroxy-2-(hydroxymethyl)-1,5,7-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-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 a4a37461-1f36-418c-8656-119c3f9f2a14
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name [(1S,2R,7R,9R,10R,11S,12S)-10-hydroxy-2-(hydroxymethyl)-1,5,7-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
SMILES (Canonical) CC1=CC2(C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO)C
SMILES (Isomeric) CC1=C[C@@]2([C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO)C
InChI InChI=1S/C18H26O6/c1-10-5-6-17(8-19)15(3,7-10)24-14-12(21)13(23-11(2)20)16(17,4)18(14)9-22-18/h7,12-14,19,21H,5-6,8-9H2,1-4H3/t12-,13-,14-,15-,16-,17-,18+/m1/s1
InChI Key AADMRFXTAGXWSE-TVLLWILJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H26O6
Molecular Weight 338.40 g/mol
Exact Mass 338.17293854 g/mol
Topological Polar Surface Area (TPSA) 88.50 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.94
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 [(1S,2R,7R,9R,10R,11S,12S)-10-hydroxy-2-(hydroxymethyl)-1,5,7-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-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 + 0.8981 89.81%
Caco-2 + 0.6274 62.74%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7375 73.75%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8922 89.22%
OATP1B3 inhibitior + 0.8968 89.68%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior - 0.5719 57.19%
P-glycoprotein inhibitior - 0.7994 79.94%
P-glycoprotein substrate - 0.7366 73.66%
CYP3A4 substrate + 0.6666 66.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8420 84.20%
CYP3A4 inhibition - 0.8968 89.68%
CYP2C9 inhibition - 0.7386 73.86%
CYP2C19 inhibition - 0.8060 80.60%
CYP2D6 inhibition - 0.9223 92.23%
CYP1A2 inhibition - 0.7538 75.38%
CYP2C8 inhibition - 0.6943 69.43%
CYP inhibitory promiscuity - 0.8352 83.52%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6649 66.49%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9379 93.79%
Skin irritation - 0.6087 60.87%
Skin corrosion - 0.9445 94.45%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7396 73.96%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5747 57.47%
skin sensitisation - 0.8680 86.80%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.7625 76.25%
Acute Oral Toxicity (c) I 0.7424 74.24%
Estrogen receptor binding + 0.7312 73.12%
Androgen receptor binding + 0.7361 73.61%
Thyroid receptor binding + 0.7325 73.25%
Glucocorticoid receptor binding + 0.5694 56.94%
Aromatase binding - 0.5108 51.08%
PPAR gamma + 0.6530 65.30%
Honey bee toxicity - 0.8183 81.83%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9783 97.83%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.09% 91.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.50% 91.07%
CHEMBL2581 P07339 Cathepsin D 90.78% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.40% 91.24%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.15% 94.80%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.27% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.61% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.49% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.73% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.62% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.11% 100.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 83.78% 81.11%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.57% 97.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.24% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.69% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.90% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.85% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.83% 99.17%
CHEMBL5028 O14672 ADAM10 80.57% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.28% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 80.17% 90.17%

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 162915220
LOTUS LTS0147962
wikiData Q104907843