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[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,4a,6a,6b,8a,11,11,12a,14b-decamethyl-1,2,3,5,6,7,8,9,10,12,14,14a-dodecahydropicen-3-yl] hexadecanoate

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 0c45da22-42d1-4eb4-bca6-56151e54bcef
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,4a,6a,6b,8a,11,11,12a,14b-decamethyl-1,2,3,5,6,7,8,9,10,12,14,14a-dodecahydropicen-3-yl] hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CC=C4C(C3(CCC2(C1(C)C)C)C)(CCC5(C4(CC(CC5)(C)C)C)C)C)C
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@@H]3CC=C4[C@]([C@@]3(CC[C@]2(C1(C)C)C)C)(CC[C@@]5([C@]4(CC(CC5)(C)C)C)C)C)C
InChI InChI=1S/C48H84O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-40(49)50-39-28-29-46(9)37-26-27-38-44(7,45(37,8)34-35-48(46,11)42(39,4)5)33-32-43(6)31-30-41(2,3)36-47(38,43)10/h27,37,39H,12-26,28-36H2,1-11H3/t37-,39+,43-,44-,45-,46-,47+,48+/m1/s1
InChI Key UWZOVQSDGWPECV-KBAGKEOTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H84O2
Molecular Weight 693.20 g/mol
Exact Mass 692.64713192 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 18.00
Atomic LogP (AlogP) 14.98
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 15

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)-4,4,4a,6a,6b,8a,11,11,12a,14b-decamethyl-1,2,3,5,6,7,8,9,10,12,14,14a-dodecahydropicen-3-yl] hexadecanoate

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 - 0.7904 79.04%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5882 58.82%
OATP2B1 inhibitior - 0.5692 56.92%
OATP1B1 inhibitior + 0.8282 82.82%
OATP1B3 inhibitior + 0.9632 96.32%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9307 93.07%
P-glycoprotein inhibitior + 0.7339 73.39%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6938 69.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
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 + 0.6901 69.01%
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 - 0.8808 88.08%
Skin irritation - 0.6018 60.18%
Skin corrosion - 0.9862 98.62%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4027 40.27%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6946 69.46%
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 - 0.7139 71.39%
Acute Oral Toxicity (c) III 0.8600 86.00%
Estrogen receptor binding + 0.6661 66.61%
Androgen receptor binding + 0.7590 75.90%
Thyroid receptor binding + 0.5164 51.64%
Glucocorticoid receptor binding + 0.6312 63.12%
Aromatase binding + 0.6517 65.17%
PPAR gamma + 0.5962 59.62%
Honey bee toxicity - 0.8494 84.94%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.8293 82.93%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.76% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.89% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.77% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.43% 95.17%
CHEMBL2581 P07339 Cathepsin D 96.09% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.93% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 91.79% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.40% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.07% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.86% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.78% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.17% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.01% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 85.84% 98.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.88% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.82% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 83.65% 97.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.04% 82.69%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.94% 91.81%
CHEMBL1871 P10275 Androgen Receptor 82.51% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.94% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.58% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.11% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.73% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.33% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.17% 82.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.07% 97.29%

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.
Haloxylon salicornicum

Cross-Links

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PubChem 163188627
LOTUS LTS0092585
wikiData Q105280650