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(1S,4E,5'R,6R,6'R,7S,8R,10S,11R,12R,14R,15R,16S,18E,20E,22S,25S,27S,28R,29S)-22-ethyl-7,11,15-trihydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[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 28b6daa1-1ecd-47ba-a4c6-b77b8bef2a9c
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,4E,5'R,6R,6'R,7S,8R,10S,11R,12R,14R,15R,16S,18E,20E,22S,25S,27S,28R,29S)-22-ethyl-7,11,15-trihydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[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/C45H74O10/c1-12-35-17-15-13-14-16-26(3)39(48)30(7)41(50)32(9)43(52)33(10)42(51)31(8)40(49)27(4)18-21-38(47)53-44-29(6)36(20-19-35)54-45(34(44)11)23-22-25(2)37(55-45)24-28(5)46/h13-15,17-18,21,25-37,39-40,43-44,46,48-49,52H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35-,36+,37-,39-,40+,43-,44+,45-/m1/s1
InChI Key CMMLZMMKTYEOKV-WQRPUZJHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H74O10
Molecular Weight 775.10 g/mol
Exact Mass 774.52819855 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 8.00
Atomic LogP (AlogP) 6.77
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 (1S,4E,5'R,6R,6'R,7S,8R,10S,11R,12R,14R,15R,16S,18E,20E,22S,25S,27S,28R,29S)-22-ethyl-7,11,15-trihydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[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 - 0.8643 86.43%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7178 71.78%
OATP2B1 inhibitior - 0.8631 86.31%
OATP1B1 inhibitior - 0.5764 57.64%
OATP1B3 inhibitior - 0.2247 22.47%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9489 94.89%
P-glycoprotein inhibitior + 0.7701 77.01%
P-glycoprotein substrate + 0.6984 69.84%
CYP3A4 substrate + 0.7006 70.06%
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 + 0.6380 63.80%
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 - 0.9181 91.81%
Skin irritation - 0.5700 57.00%
Skin corrosion - 0.9130 91.30%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7368 73.68%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.5374 53.74%
skin sensitisation - 0.8812 88.12%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8012 80.12%
Acute Oral Toxicity (c) III 0.4355 43.55%
Estrogen receptor binding + 0.7680 76.80%
Androgen receptor binding + 0.6850 68.50%
Thyroid receptor binding + 0.5334 53.34%
Glucocorticoid receptor binding + 0.7503 75.03%
Aromatase binding + 0.5496 54.96%
PPAR gamma + 0.7626 76.26%
Honey bee toxicity - 0.6466 64.66%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
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 98.11% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.68% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.40% 96.77%
CHEMBL2581 P07339 Cathepsin D 95.24% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.36% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.15% 96.61%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 88.78% 92.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.65% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.00% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.77% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.21% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.02% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.52% 90.08%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 86.20% 87.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.98% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.96% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.93% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.45% 96.38%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 85.38% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.62% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.37% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.15% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.21% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.32% 96.47%

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 134687984
LOTUS LTS0263849
wikiData Q104964871