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[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate

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 2257f4dc-753b-43b7-838f-1a9d701409ba
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H48O13/c1-9-10-11-12-13-14-24(39)46-25-18(2)17-23-34(33(8,47-34)30(40)45-23)29(44-21(5)37)27-31(6,16-15-22(38)32(27,7)41)28(43-20(4)36)26(25)42-19(3)35/h15-17,22-23,25-29,38,41H,9-14H2,1-8H3/b18-17-/t22-,23+,25+,26-,27-,28+,29-,31+,32-,33+,34+/m1/s1
InChI Key STQPJRIYXIYINK-GMMRAGSASA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H48O13
Molecular Weight 664.70 g/mol
Exact Mass 664.30949158 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.77
H-Bond Acceptor 13
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9574 95.74%
Caco-2 - 0.8150 81.50%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7416 74.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8156 81.56%
OATP1B3 inhibitior + 0.9014 90.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9871 98.71%
P-glycoprotein inhibitior + 0.8312 83.12%
P-glycoprotein substrate + 0.6852 68.52%
CYP3A4 substrate + 0.6804 68.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8720 87.20%
CYP3A4 inhibition - 0.5451 54.51%
CYP2C9 inhibition - 0.8413 84.13%
CYP2C19 inhibition - 0.8339 83.39%
CYP2D6 inhibition - 0.9319 93.19%
CYP1A2 inhibition - 0.7563 75.63%
CYP2C8 inhibition + 0.6275 62.75%
CYP inhibitory promiscuity - 0.8839 88.39%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5051 50.51%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9099 90.99%
Skin irritation + 0.5153 51.53%
Skin corrosion - 0.9067 90.67%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4483 44.83%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5836 58.36%
skin sensitisation - 0.8345 83.45%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5590 55.90%
Acute Oral Toxicity (c) I 0.3616 36.16%
Estrogen receptor binding + 0.7759 77.59%
Androgen receptor binding + 0.6940 69.40%
Thyroid receptor binding - 0.4940 49.40%
Glucocorticoid receptor binding + 0.7814 78.14%
Aromatase binding + 0.6671 66.71%
PPAR gamma + 0.7181 71.81%
Honey bee toxicity - 0.8423 84.23%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6863 68.63%
Fish aquatic toxicity + 0.9913 99.13%

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
CHEMBL230 P35354 Cyclooxygenase-2 96.89% 89.63%
CHEMBL2581 P07339 Cathepsin D 96.61% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.97% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 94.96% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.06% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.59% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 89.98% 98.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.94% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.77% 86.33%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.41% 85.94%
CHEMBL5255 O00206 Toll-like receptor 4 89.13% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.71% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.95% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.89% 95.56%
CHEMBL3045 P05771 Protein kinase C beta 84.84% 97.63%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.93% 92.08%
CHEMBL1871 P10275 Androgen Receptor 82.83% 96.43%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.34% 80.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.30% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.09% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.90% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 10652007
LOTUS LTS0152557
wikiData Q105260527