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22-Ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione

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 563bab43-8593-4498-bd0b-eeb6df050e95
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H72O10/c1-11-34-16-14-12-13-15-26(3)39(47)30(7)41(49)32(9)43(51)33(10)42(50)31(8)40(48)27(4)17-20-38(46)52-37-24-44(53-35(19-18-34)29(37)6)22-21-25(2)36(54-44)23-28(5)45/h12-14,16-17,20,25-37,39-40,43,45,47-48,51H,11,15,18-19,21-24H2,1-10H3
InChI Key NLTVXGAGXODEBS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H72O10
Molecular Weight 761.00 g/mol
Exact Mass 760.51254849 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 6.52
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 22-Ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9171 91.71%
Caco-2 - 0.8628 86.28%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7178 71.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3430 34.30%
OATP1B3 inhibitior - 0.2247 22.47%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9592 95.92%
P-glycoprotein inhibitior + 0.7713 77.13%
P-glycoprotein substrate + 0.6708 67.08%
CYP3A4 substrate + 0.6960 69.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8974 89.74%
CYP3A4 inhibition + 0.5244 52.44%
CYP2C9 inhibition - 0.9620 96.20%
CYP2C19 inhibition - 0.9382 93.82%
CYP2D6 inhibition - 0.9677 96.77%
CYP1A2 inhibition - 0.9487 94.87%
CYP2C8 inhibition + 0.6083 60.83%
CYP inhibitory promiscuity - 0.9866 98.66%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6891 68.91%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9178 91.78%
Skin irritation - 0.5700 57.00%
Skin corrosion - 0.9130 91.30%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7155 71.55%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.5824 58.24%
skin sensitisation - 0.8812 88.12%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8326 83.26%
Acute Oral Toxicity (c) III 0.4355 43.55%
Estrogen receptor binding + 0.7841 78.41%
Androgen receptor binding + 0.6864 68.64%
Thyroid receptor binding + 0.5305 53.05%
Glucocorticoid receptor binding + 0.7490 74.90%
Aromatase binding + 0.5424 54.24%
PPAR gamma + 0.7658 76.58%
Honey bee toxicity - 0.6432 64.32%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5432 54.32%
Fish aquatic toxicity + 0.9793 97.93%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.74% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.37% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.50% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.48% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.83% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 92.02% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.13% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.54% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.14% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.63% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.17% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.07% 94.75%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.93% 92.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.08% 95.89%
CHEMBL230 P35354 Cyclooxygenase-2 85.89% 89.63%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.89% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.69% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.97% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.06% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.36% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.66% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.30% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.65% 96.38%

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 73156261
LOTUS LTS0241241
wikiData Q105181560