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[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (2E,4E)-6-oxodeca-2,4-dienoate

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 d3a8812a-884b-4a96-b967-451f781589eb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (2E,4E)-6-oxodeca-2,4-dienoate
SMILES (Canonical) CCCCC(=O)C=CC=CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
SMILES (Isomeric) CCCCC(=O)/C=C/C=C/C(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C
InChI InChI=1S/C40H62O3/c1-10-11-14-28(41)15-12-13-16-34(42)43-33-20-21-38(7)31(36(33,4)5)19-22-40(9)32(38)18-17-29-30-27-35(2,3)23-24-37(30,6)25-26-39(29,40)8/h12-13,15-17,30-33H,10-11,14,18-27H2,1-9H3/b15-12+,16-13+/t30-,31-,32+,33-,37+,38-,39+,40+/m0/s1
InChI Key WVDWJJSJUNQPRT-FJTWMISJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H62O3
Molecular Weight 590.90 g/mol
Exact Mass 590.46989584 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 11.70
Atomic LogP (AlogP) 10.59
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (2E,4E)-6-oxodeca-2,4-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.7648 76.48%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7886 78.86%
OATP2B1 inhibitior - 0.5756 57.56%
OATP1B1 inhibitior + 0.7534 75.34%
OATP1B3 inhibitior + 0.9625 96.25%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9891 98.91%
P-glycoprotein inhibitior + 0.7995 79.95%
P-glycoprotein substrate - 0.6765 67.65%
CYP3A4 substrate + 0.7052 70.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9127 91.27%
CYP3A4 inhibition - 0.7008 70.08%
CYP2C9 inhibition - 0.7853 78.53%
CYP2C19 inhibition + 0.5932 59.32%
CYP2D6 inhibition - 0.9228 92.28%
CYP1A2 inhibition - 0.9398 93.98%
CYP2C8 inhibition + 0.6969 69.69%
CYP inhibitory promiscuity - 0.6363 63.63%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9143 91.43%
Carcinogenicity (trinary) Non-required 0.5379 53.79%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9279 92.79%
Skin irritation - 0.5993 59.93%
Skin corrosion - 0.9768 97.68%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7888 78.88%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation + 0.4791 47.91%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8725 87.25%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7909 79.09%
Acute Oral Toxicity (c) III 0.8655 86.55%
Estrogen receptor binding + 0.7458 74.58%
Androgen receptor binding + 0.6933 69.33%
Thyroid receptor binding + 0.5488 54.88%
Glucocorticoid receptor binding + 0.8213 82.13%
Aromatase binding + 0.6956 69.56%
PPAR gamma + 0.6209 62.09%
Honey bee toxicity - 0.8500 85.00%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.95% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.29% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.33% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.32% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.22% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.65% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.08% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.61% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.42% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.74% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.18% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.56% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 84.58% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.55% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.06% 92.62%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.15% 97.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.03% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.28% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.81% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.63% 96.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.60% 93.03%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.58% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.55% 100.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.13% 85.30%

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.
Excoecaria agallocha

Cross-Links

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PubChem 11556134
LOTUS LTS0153632
wikiData Q105313473