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[(1R,3S,7R,9S,16S,17R,20Z,23Z)-28-hydroxy-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-9-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 39721c0e-793b-42e5-8ef4-e5714f1d8c06
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name [(1R,3S,7R,9S,16S,17R,20Z,23Z)-28-hydroxy-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-9-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H34O11/c1-15-10-20-27(12-18(15)37-16(2)30)13-35-25(33)24-28(40-24)8-9-34-17(23(28)32)6-4-5-7-22(31)39-19-11-21(38-20)29(14-36-29)26(19,27)3/h5-7,10,18-21,23-24,32H,4,8-9,11-14H2,1-3H3/b7-5-,17-6-/t18-,19+,20?,21?,23?,24+,26+,27+,28+,29?/m0/s1
InChI Key BDPRKFBFVAVFJK-HHTQSGNKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O11
Molecular Weight 558.60 g/mol
Exact Mass 558.21011190 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.42
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3S,7R,9S,16S,17R,20Z,23Z)-28-hydroxy-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-9-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 + 0.9448 94.48%
Caco-2 - 0.7674 76.74%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8524 85.24%
OATP2B1 inhibitior - 0.8626 86.26%
OATP1B1 inhibitior + 0.8236 82.36%
OATP1B3 inhibitior + 0.9118 91.18%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6298 62.98%
BSEP inhibitior + 0.9807 98.07%
P-glycoprotein inhibitior + 0.7977 79.77%
P-glycoprotein substrate + 0.7957 79.57%
CYP3A4 substrate + 0.7194 71.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8824 88.24%
CYP3A4 inhibition - 0.9546 95.46%
CYP2C9 inhibition - 0.8589 85.89%
CYP2C19 inhibition - 0.8928 89.28%
CYP2D6 inhibition - 0.9458 94.58%
CYP1A2 inhibition - 0.7904 79.04%
CYP2C8 inhibition + 0.6514 65.14%
CYP inhibitory promiscuity - 0.9580 95.80%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6118 61.18%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9317 93.17%
Skin irritation - 0.5988 59.88%
Skin corrosion - 0.9288 92.88%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5813 58.13%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.6074 60.74%
skin sensitisation - 0.8461 84.61%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.8652 86.52%
Acute Oral Toxicity (c) I 0.4145 41.45%
Estrogen receptor binding + 0.8439 84.39%
Androgen receptor binding + 0.7296 72.96%
Thyroid receptor binding + 0.5284 52.84%
Glucocorticoid receptor binding + 0.8546 85.46%
Aromatase binding + 0.7257 72.57%
PPAR gamma + 0.7029 70.29%
Honey bee toxicity - 0.6422 64.22%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9677 96.77%

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 97.57% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.68% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.56% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.56% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.31% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.73% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.45% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.57% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.21% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 86.68% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.49% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.93% 98.75%
CHEMBL4208 P20618 Proteasome component C5 85.50% 90.00%
CHEMBL2581 P07339 Cathepsin D 85.08% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.30% 96.77%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.11% 94.80%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.81% 96.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.53% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.51% 99.23%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.03% 94.66%
CHEMBL340 P08684 Cytochrome P450 3A4 82.06% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.98% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.30% 97.14%

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 139583770
LOTUS LTS0197569
wikiData Q75067277