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CID 23305158

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 b1789b5e-823e-46ec-810f-53acf44364a1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name (20Z,22Z)-28-hydroxy-24-(1-hydroxyethyl)-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione
SMILES (Canonical) CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(C=CC=CC(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O
SMILES (Isomeric) CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O
InChI InChI=1S/C29H36O10/c1-16-7-9-26-14-34-23(32)22-28(39-22)10-11-35-27(17(2)30,24(28)33)8-5-4-6-21(31)38-18-13-20(37-19(26)12-16)29(15-36-29)25(18,26)3/h4-6,8,12,17-20,22,24,30,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5-
InChI Key GTONGKBINDTWOM-VXWIUBPCSA-N
Popularity 37 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36O10
Molecular Weight 544.60 g/mol
Exact Mass 544.23084734 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.28
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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53126-63-9
(20Z,22E)-28-hydroxy-24-(1-hydroxyethyl)-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione
(20Z,22Z)-28-Hydroxy-24-(1-hydroxyethyl)-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione

2D Structure

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2D Structure of CID 23305158

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8560 85.60%
Caco-2 - 0.7846 78.46%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7440 74.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8380 83.80%
OATP1B3 inhibitior + 0.9558 95.58%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6650 66.50%
BSEP inhibitior + 0.9462 94.62%
P-glycoprotein inhibitior + 0.7507 75.07%
P-glycoprotein substrate + 0.7969 79.69%
CYP3A4 substrate + 0.7020 70.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8769 87.69%
CYP3A4 inhibition - 0.9399 93.99%
CYP2C9 inhibition - 0.8640 86.40%
CYP2C19 inhibition - 0.9079 90.79%
CYP2D6 inhibition - 0.9459 94.59%
CYP1A2 inhibition - 0.8373 83.73%
CYP2C8 inhibition + 0.5242 52.42%
CYP inhibitory promiscuity - 0.9637 96.37%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6084 60.84%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9385 93.85%
Skin irritation - 0.5757 57.57%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.6237 62.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3899 38.99%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5553 55.53%
skin sensitisation - 0.8688 86.88%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6936 69.36%
Acute Oral Toxicity (c) I 0.5022 50.22%
Estrogen receptor binding + 0.8215 82.15%
Androgen receptor binding + 0.7417 74.17%
Thyroid receptor binding + 0.5619 56.19%
Glucocorticoid receptor binding + 0.7921 79.21%
Aromatase binding + 0.7295 72.95%
PPAR gamma + 0.6327 63.27%
Honey bee toxicity - 0.6487 64.87%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9747 97.47%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.68% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.46% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.25% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.79% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.54% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.12% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.67% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.02% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.54% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.47% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.49% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.30% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.06% 96.47%
CHEMBL230 P35354 Cyclooxygenase-2 87.81% 89.63%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.90% 83.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.57% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.28% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.58% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.44% 93.40%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.26% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 82.92% 94.75%
CHEMBL3837 P07711 Cathepsin L 82.77% 96.61%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.39% 85.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.24% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.15% 92.62%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.78% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.06% 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 23305158
LOTUS LTS0058868
wikiData Q104393622