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19-O-oleoylsarcodonin A

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 bbd3787b-657f-475e-8f8a-c57ae2dc250a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name [(2S)-2-[(3aR,5aR,6S)-8-formyl-6-hydroxy-3a,5a-dimethyl-2,3,4,5,6,7-hexahydrocyclohepta[g]inden-1-yl]propyl] (Z)-octadec-9-enoate
SMILES (Canonical) CCCCCCCCC=CCCCCCCCC(=O)OCC(C)C1=C2C3=CC=C(CC(C3(CCC2(CC1)C)C)O)C=O
SMILES (Isomeric) CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C)C1=C2C3=CC=C(C[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O)C=O
InChI InChI=1S/C38H60O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(41)42-29-30(2)32-23-24-37(3)25-26-38(4)33(36(32)37)22-21-31(28-39)27-34(38)40/h12-13,21-22,28,30,34,40H,5-11,14-20,23-27,29H2,1-4H3/b13-12-/t30-,34+,37-,38-/m1/s1
InChI Key MSIVJNMEKJEZGC-STVOZHENSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H60O4
Molecular Weight 580.90 g/mol
Exact Mass 580.44916039 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 10.30
Atomic LogP (AlogP) 9.92
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 19-O-oleoylsarcodonin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9961 99.61%
Caco-2 - 0.7310 73.10%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8342 83.42%
OATP2B1 inhibitior - 0.8566 85.66%
OATP1B1 inhibitior + 0.7524 75.24%
OATP1B3 inhibitior + 0.9693 96.93%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6141 61.41%
BSEP inhibitior + 0.9323 93.23%
P-glycoprotein inhibitior + 0.7222 72.22%
P-glycoprotein substrate + 0.5819 58.19%
CYP3A4 substrate + 0.6700 67.00%
CYP2C9 substrate - 0.8062 80.62%
CYP2D6 substrate - 0.9032 90.32%
CYP3A4 inhibition - 0.7799 77.99%
CYP2C9 inhibition - 0.7376 73.76%
CYP2C19 inhibition - 0.8962 89.62%
CYP2D6 inhibition - 0.9097 90.97%
CYP1A2 inhibition - 0.8770 87.70%
CYP2C8 inhibition + 0.5358 53.58%
CYP inhibitory promiscuity - 0.8523 85.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6605 66.05%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9229 92.29%
Skin irritation + 0.6413 64.13%
Skin corrosion - 0.9604 96.04%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4575 45.75%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8747 87.47%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8796 87.96%
Acute Oral Toxicity (c) III 0.5481 54.81%
Estrogen receptor binding + 0.6863 68.63%
Androgen receptor binding + 0.6487 64.87%
Thyroid receptor binding - 0.5926 59.26%
Glucocorticoid receptor binding + 0.6380 63.80%
Aromatase binding + 0.5246 52.46%
PPAR gamma - 0.6078 60.78%
Honey bee toxicity - 0.8636 86.36%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6853 68.53%
Fish aquatic toxicity + 0.9962 99.62%

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 99.31% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.39% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.98% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.48% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.87% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.67% 92.86%
CHEMBL299 P17252 Protein kinase C alpha 91.54% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.43% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.55% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.46% 92.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.22% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.13% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.87% 93.56%
CHEMBL3891 P07384 Calpain 1 86.10% 93.04%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.39% 96.00%
CHEMBL1914 P06276 Butyrylcholinesterase 85.33% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.54% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.27% 96.90%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.92% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.62% 97.09%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.25% 96.37%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.17% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.16% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.77% 97.79%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.54% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 81.32% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.26% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.82% 90.71%
CHEMBL5255 O00206 Toll-like receptor 4 80.70% 92.50%
CHEMBL5028 O14672 ADAM10 80.54% 97.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.49% 97.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.27% 95.89%

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 139588402
LOTUS LTS0208609
wikiData Q105171195