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(1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36R,37R)-10-ethoxy-4,33-dihydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-9,12,18,22,25,30-hexone

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 a11fe87a-3772-42d0-9e3b-8739c12165d6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36R,37R)-10-ethoxy-4,33-dihydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-9,12,18,22,25,30-hexone
SMILES (Canonical) CCOC12C(=C(C(=O)O1)C)C3=C4C(C2=O)(C5CC5C4(CC6C37C8=C(COC(=O)CCC(=O)OCC=C(C(=O)OCC9(C1CC1C6(C9C8)C)O)C)C(=O)O7)O)C
SMILES (Isomeric) CCO[C@@]12C(=C(C(=O)O1)C)C3=C4[C@@](C2=O)([C@@H]5C[C@@H]5[C@]4(C[C@@H]6[C@@]37C8=C(COC(=O)CCC(=O)OC/C=C(/C(=O)OC[C@@]9([C@H]1C[C@H]1[C@]6([C@H]9C8)C)O)\C)C(=O)O7)O)C
InChI InChI=1S/C41H44O14/c1-6-53-41-29(18(3)33(45)55-41)30-31-37(5,35(41)47)22-12-23(22)38(31,48)14-26-36(4)21-11-24(21)39(49)16-52-32(44)17(2)9-10-50-27(42)7-8-28(43)51-15-19-20(13-25(36)39)40(26,30)54-34(19)46/h9,21-26,48-49H,6-8,10-16H2,1-5H3/b17-9+/t21-,22-,23+,24+,25-,26+,36+,37+,38+,39+,40+,41+/m1/s1
InChI Key GQSWOLDELFKZRI-VEAVMKOGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H44O14
Molecular Weight 760.80 g/mol
Exact Mass 760.27310607 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 2.25
H-Bond Acceptor 14
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36R,37R)-10-ethoxy-4,33-dihydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-9,12,18,22,25,30-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9842 98.42%
Caco-2 - 0.8342 83.42%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8544 85.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8323 83.23%
OATP1B3 inhibitior + 0.9559 95.59%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9707 97.07%
P-glycoprotein inhibitior + 0.7942 79.42%
P-glycoprotein substrate + 0.7010 70.10%
CYP3A4 substrate + 0.7390 73.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8964 89.64%
CYP3A4 inhibition - 0.6182 61.82%
CYP2C9 inhibition - 0.7844 78.44%
CYP2C19 inhibition - 0.8715 87.15%
CYP2D6 inhibition - 0.9302 93.02%
CYP1A2 inhibition - 0.8939 89.39%
CYP2C8 inhibition + 0.7405 74.05%
CYP inhibitory promiscuity - 0.8374 83.74%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.5354 53.54%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9102 91.02%
Skin irritation + 0.5872 58.72%
Skin corrosion - 0.9366 93.66%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4776 47.76%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5051 50.51%
skin sensitisation - 0.9072 90.72%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.6483 64.83%
Acute Oral Toxicity (c) III 0.4829 48.29%
Estrogen receptor binding + 0.7958 79.58%
Androgen receptor binding + 0.7596 75.96%
Thyroid receptor binding + 0.5198 51.98%
Glucocorticoid receptor binding + 0.7841 78.41%
Aromatase binding + 0.7001 70.01%
PPAR gamma + 0.7522 75.22%
Honey bee toxicity - 0.6900 69.00%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9837 98.37%

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 98.45% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.30% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.25% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.78% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.70% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.24% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.23% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.20% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.55% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.11% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.96% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 88.57% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.75% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.64% 86.33%
CHEMBL1871 P10275 Androgen Receptor 86.42% 96.43%
CHEMBL2996 Q05655 Protein kinase C delta 83.74% 97.79%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.22% 82.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.15% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.44% 94.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.06% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 80.34% 94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Chloranthus serratus

Cross-Links

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PubChem 57409860
LOTUS LTS0009236
wikiData Q105015562