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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] (Z)-hexadec-9-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 8a79d5d2-fb23-49ed-ba9b-cfb3963ae333
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] (Z)-hexadec-9-enoate
SMILES (Canonical) CCCCCCC=CCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
SMILES (Isomeric) CCCCCC/C=C\CCCCCCCC(=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/C46H78O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h15-16,24,36-39H,10-14,17-23,25-34H2,1-9H3/b16-15-/t36-,37-,38+,39-,43+,44-,45+,46+/m0/s1
InChI Key KJEMTCONPRGBCA-RXVRECFNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H78O2
Molecular Weight 663.10 g/mol
Exact Mass 662.60018173 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 16.10
Atomic LogP (AlogP) 13.98
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 14

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] (Z)-hexadec-9-enoate

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 - 0.7906 79.06%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5882 58.82%
OATP2B1 inhibitior - 0.5674 56.74%
OATP1B1 inhibitior - 0.3221 32.21%
OATP1B3 inhibitior + 0.9632 96.32%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9619 96.19%
P-glycoprotein inhibitior + 0.7387 73.87%
P-glycoprotein substrate - 0.6461 64.61%
CYP3A4 substrate + 0.7116 71.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.7876 78.76%
CYP2C9 inhibition - 0.8472 84.72%
CYP2C19 inhibition + 0.7145 71.45%
CYP2D6 inhibition - 0.9134 91.34%
CYP1A2 inhibition - 0.9025 90.25%
CYP2C8 inhibition + 0.6714 67.14%
CYP inhibitory promiscuity - 0.5850 58.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9043 90.43%
Carcinogenicity (trinary) Non-required 0.5112 51.12%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9067 90.67%
Skin irritation - 0.6018 60.18%
Skin corrosion - 0.9862 98.62%
Ames mutagenesis - 0.8232 82.32%
Human Ether-a-go-go-Related Gene inhibition + 0.6672 66.72%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.8841 88.41%
skin sensitisation + 0.6354 63.54%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8590 85.90%
Acute Oral Toxicity (c) III 0.8600 86.00%
Estrogen receptor binding + 0.7032 70.32%
Androgen receptor binding + 0.6957 69.57%
Thyroid receptor binding - 0.4883 48.83%
Glucocorticoid receptor binding + 0.7138 71.38%
Aromatase binding + 0.6410 64.10%
PPAR gamma + 0.6312 63.12%
Honey bee toxicity - 0.8577 85.77%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.8778 87.78%
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 97.91% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.62% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.03% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.88% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 96.15% 90.17%
CHEMBL2581 P07339 Cathepsin D 95.95% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 92.96% 92.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.71% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.72% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.57% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.52% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.95% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.10% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.76% 95.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.61% 91.81%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.50% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.34% 92.62%
CHEMBL299 P17252 Protein kinase C alpha 84.18% 98.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.87% 94.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.58% 93.03%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.48% 92.08%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.27% 97.21%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.23% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.87% 93.00%

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.
Tagetes erecta

Cross-Links

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PubChem 101341911
LOTUS LTS0171694
wikiData Q105141808