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[23-(1-Acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-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 b5dd6ec1-378c-4c84-92b3-bfeda1869e99
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name [23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate
SMILES (Canonical) CC1=CC2C3(CC1)COC(=O)C=C4CCOC(C4OC(=O)C)(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)OC(=O)C
SMILES (Isomeric) CC1=CC2C3(CC1)COC(=O)C=C4CCOC(C4OC(=O)C)(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)OC(=O)C
InChI InChI=1S/C33H40O11/c1-19-9-12-31-17-38-28(37)15-23-10-13-39-32(20(2)41-21(3)34,29(23)42-22(4)35)11-7-6-8-27(36)44-24-16-26(43-25(31)14-19)33(18-40-33)30(24,31)5/h6-8,11,14-15,20,24-26,29H,9-10,12-13,16-18H2,1-5H3
InChI Key PCFSOFHNZOHJSF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O11
Molecular Weight 612.70 g/mol
Exact Mass 612.25706209 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.21
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [23-(1-Acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-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 + 0.9706 97.06%
Caco-2 - 0.7805 78.05%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7809 78.09%
OATP2B1 inhibitior - 0.5747 57.47%
OATP1B1 inhibitior + 0.8436 84.36%
OATP1B3 inhibitior + 0.9593 95.93%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9883 98.83%
P-glycoprotein inhibitior + 0.8818 88.18%
P-glycoprotein substrate + 0.7836 78.36%
CYP3A4 substrate + 0.7177 71.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8898 88.98%
CYP3A4 inhibition - 0.9310 93.10%
CYP2C9 inhibition - 0.9006 90.06%
CYP2C19 inhibition - 0.9195 91.95%
CYP2D6 inhibition - 0.9456 94.56%
CYP1A2 inhibition - 0.7860 78.60%
CYP2C8 inhibition + 0.5966 59.66%
CYP inhibitory promiscuity - 0.9287 92.87%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5786 57.86%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9223 92.23%
Skin irritation - 0.6075 60.75%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.6537 65.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7991 79.91%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.5951 59.51%
skin sensitisation - 0.8266 82.66%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.6961 69.61%
Acute Oral Toxicity (c) IV 0.4236 42.36%
Estrogen receptor binding + 0.7955 79.55%
Androgen receptor binding + 0.7560 75.60%
Thyroid receptor binding + 0.5687 56.87%
Glucocorticoid receptor binding + 0.8140 81.40%
Aromatase binding + 0.7060 70.60%
PPAR gamma + 0.6955 69.55%
Honey bee toxicity - 0.6128 61.28%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9859 98.59%

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 99.02% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.32% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.28% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.36% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.99% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.28% 96.77%
CHEMBL1951 P21397 Monoamine oxidase A 92.21% 91.49%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.88% 98.75%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.75% 94.80%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.12% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.40% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.26% 89.00%
CHEMBL2581 P07339 Cathepsin D 88.86% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.21% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.95% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.45% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 85.44% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.76% 92.62%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.19% 97.36%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.82% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.90% 96.47%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 81.77% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.55% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.48% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.43% 82.69%
CHEMBL5028 O14672 ADAM10 80.01% 97.50%

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 540656
LOTUS LTS0210766
wikiData Q104194297