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[(2R,8R,9R,10S,12R,13S,14S,16S,17S,19R,20S,21R,23E)-9,16,21-trihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dien-5-yl]methyl (E)-2-methylbut-2-enoate

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 645a910d-d9a0-4386-b24b-a8ba7cef9fa9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [(2R,8R,9R,10S,12R,13S,14S,16S,17S,19R,20S,21R,23E)-9,16,21-trihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dien-5-yl]methyl (E)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H40O10/c1-7-13(2)29(39)44-12-16-18-9-21-25(36)15-8-17(15)32(21,4)22-11-34(42)20-10-19(20)33(5)27(34)24(35(18,22)45-31(16)41)23(26(37)28(33)38)14(3)30(40)43-6/h7,15,17,19-22,25,28,36,38,42H,8-12H2,1-6H3/b13-7+,23-14+/t15-,17+,19+,20-,21-,22-,25+,28-,32-,33-,34-,35-/m0/s1
InChI Key RQSUWQLZEDOFRR-NAJUWFPCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H40O10
Molecular Weight 620.70 g/mol
Exact Mass 620.26214747 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 2.26
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,8R,9R,10S,12R,13S,14S,16S,17S,19R,20S,21R,23E)-9,16,21-trihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dien-5-yl]methyl (E)-2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9868 98.68%
Caco-2 - 0.8026 80.26%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8027 80.27%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8006 80.06%
OATP1B3 inhibitior + 0.9632 96.32%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8864 88.64%
BSEP inhibitior + 0.9544 95.44%
P-glycoprotein inhibitior + 0.7455 74.55%
P-glycoprotein substrate + 0.6794 67.94%
CYP3A4 substrate + 0.7436 74.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9038 90.38%
CYP3A4 inhibition - 0.6521 65.21%
CYP2C9 inhibition - 0.8278 82.78%
CYP2C19 inhibition - 0.8940 89.40%
CYP2D6 inhibition - 0.9406 94.06%
CYP1A2 inhibition - 0.8204 82.04%
CYP2C8 inhibition + 0.7015 70.15%
CYP inhibitory promiscuity - 0.8241 82.41%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5011 50.11%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9119 91.19%
Skin irritation - 0.5481 54.81%
Skin corrosion - 0.9445 94.45%
Ames mutagenesis - 0.5170 51.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4409 44.09%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.5676 56.76%
skin sensitisation - 0.8733 87.33%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6459 64.59%
Acute Oral Toxicity (c) I 0.3819 38.19%
Estrogen receptor binding + 0.7831 78.31%
Androgen receptor binding + 0.7461 74.61%
Thyroid receptor binding - 0.5085 50.85%
Glucocorticoid receptor binding + 0.7385 73.85%
Aromatase binding + 0.7422 74.22%
PPAR gamma + 0.7385 73.85%
Honey bee toxicity - 0.6325 63.25%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9786 97.86%

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 99.44% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.08% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.75% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.03% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.86% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.67% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.39% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.70% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.22% 95.17%
CHEMBL221 P23219 Cyclooxygenase-1 87.44% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.84% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.56% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.87% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.50% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.89% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.85% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.43% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.33% 96.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.54% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.44% 94.33%

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 162823153
LOTUS LTS0140518
wikiData Q105243561