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1-(27-Hydroxy-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]-23-yl)ethyl 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 d2ef8af6-bf72-432b-a9e1-9c2558b8a8af
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name 1-(27-hydroxy-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]-23-yl)ethyl acetate
SMILES (Canonical) CC1=CC2C3(CC1)COC(=O)C=C4CCOC(C4O)(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(C4O)(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)OC(=O)C
InChI InChI=1S/C31H38O10/c1-18-8-11-29-16-36-26(34)14-21-9-12-37-30(27(21)35,19(2)39-20(3)32)10-6-5-7-25(33)41-22-15-24(40-23(29)13-18)31(17-38-31)28(22,29)4/h5-7,10,13-14,19,22-24,27,35H,8-9,11-12,15-17H2,1-4H3
InChI Key KCAXSPYCWSZZBL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H38O10
Molecular Weight 570.60 g/mol
Exact Mass 570.24649740 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.64
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-(27-Hydroxy-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]-23-yl)ethyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9521 95.21%
Caco-2 - 0.7748 77.48%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8387 83.87%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.8498 84.98%
OATP1B3 inhibitior + 0.8997 89.97%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6298 62.98%
BSEP inhibitior + 0.9777 97.77%
P-glycoprotein inhibitior + 0.8402 84.02%
P-glycoprotein substrate + 0.7988 79.88%
CYP3A4 substrate + 0.7176 71.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8874 88.74%
CYP3A4 inhibition - 0.9260 92.60%
CYP2C9 inhibition - 0.8340 83.40%
CYP2C19 inhibition - 0.8953 89.53%
CYP2D6 inhibition - 0.9486 94.86%
CYP1A2 inhibition - 0.7761 77.61%
CYP2C8 inhibition + 0.5639 56.39%
CYP inhibitory promiscuity - 0.9585 95.85%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5911 59.11%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9311 93.11%
Skin irritation - 0.5684 56.84%
Skin corrosion - 0.9307 93.07%
Ames mutagenesis - 0.6237 62.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3662 36.62%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5576 55.76%
skin sensitisation - 0.8764 87.64%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.6223 62.23%
Acute Oral Toxicity (c) I 0.4451 44.51%
Estrogen receptor binding + 0.8149 81.49%
Androgen receptor binding + 0.7549 75.49%
Thyroid receptor binding + 0.5307 53.07%
Glucocorticoid receptor binding + 0.8317 83.17%
Aromatase binding + 0.7251 72.51%
PPAR gamma + 0.6292 62.92%
Honey bee toxicity - 0.6529 65.29%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9834 98.34%

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 99.01% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.64% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.84% 97.25%
CHEMBL1951 P21397 Monoamine oxidase A 97.03% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.78% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.20% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.95% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.75% 98.75%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.04% 94.80%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.87% 100.00%
CHEMBL2581 P07339 Cathepsin D 91.75% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.55% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.38% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.04% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.33% 97.36%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.54% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.42% 92.62%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.89% 95.69%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.74% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.64% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 81.96% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.24% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.18% 86.33%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.84% 81.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.48% 91.07%

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 73809761
LOTUS LTS0264657
wikiData Q104170141