PlantaeDB Logo
Login Sign-up

CID 139584561

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

Top
Internal ID 271a4f60-f398-4b62-a38d-2d27a79c53f2
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
IUPAC Name (2E,4E,6E,8E,12E,18E,20E,26E,38E,48E,52E)-60-amino-15,17,29,33,35,37,41,43,45,47,51,55,57-tridecahydroxy-2,14,16,30-tetramethyl-31-oxohexaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid
SMILES (Canonical) CC(C=CCCC=CC=CC=CC=C(C)C(=O)O)C(C(C)C(C=CC=CC=CC=CC=CCC(C(C)C(=O)CC(CC(CC(C=CCC(CC(CC(CC(C=CCC(C=CCC(CC(CCCN)O)O)O)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC(/C=C/CC/C=C/C=C/C=C/C=C(\C)/C(=O)O)C(C(C)C(/C=C/C=C/C=CC=C/C=C/CC(C(C)C(=O)CC(CC(CC(/C=C/CC(CC(CC(CC(/C=C/CC(/C=C/CC(CC(CCCN)O)O)O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C64H101NO16/c1-46(27-19-15-11-7-5-8-12-16-20-28-47(2)64(80)81)63(79)49(4)61(77)37-22-18-14-10-6-9-13-17-21-36-60(76)48(3)62(78)45-59(75)44-58(74)42-54(70)34-25-33-53(69)41-57(73)43-56(72)40-52(68)32-24-30-50(66)29-23-31-51(67)39-55(71)35-26-38-65/h5-10,12-14,16-25,27-29,32,34,37,46,48-61,63,66-77,79H,11,15,26,30-31,33,35-36,38-45,65H2,1-4H3,(H,80,81)/b7-5+,10-6?,12-8+,13-9?,18-14+,20-16+,21-17+,27-19+,29-23+,32-24+,34-25+,37-22+,47-28+
InChI Key FHAYEICQQMDOQQ-LEGZJBJUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C64H101NO16
Molecular Weight 1140.50 g/mol
Exact Mass 1139.71203613 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 5.67
H-Bond Acceptor 16
H-Bond Donor 15
Rotatable Bonds 46

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of CID 139584561

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7783 77.83%
Caco-2 - 0.8587 85.87%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5433 54.33%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.8338 83.38%
OATP1B3 inhibitior + 0.9366 93.66%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9647 96.47%
P-glycoprotein inhibitior + 0.7338 73.38%
P-glycoprotein substrate + 0.7551 75.51%
CYP3A4 substrate + 0.6795 67.95%
CYP2C9 substrate - 0.5976 59.76%
CYP2D6 substrate - 0.8678 86.78%
CYP3A4 inhibition - 0.8930 89.30%
CYP2C9 inhibition - 0.8556 85.56%
CYP2C19 inhibition - 0.8900 89.00%
CYP2D6 inhibition - 0.8482 84.82%
CYP1A2 inhibition - 0.7237 72.37%
CYP2C8 inhibition + 0.5766 57.66%
CYP inhibitory promiscuity - 0.9562 95.62%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6595 65.95%
Eye corrosion - 0.9770 97.70%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.7661 76.61%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8602 86.02%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8405 84.05%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity - 0.8889 88.89%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5263 52.63%
Acute Oral Toxicity (c) III 0.6007 60.07%
Estrogen receptor binding + 0.7909 79.09%
Androgen receptor binding + 0.7128 71.28%
Thyroid receptor binding + 0.6288 62.88%
Glucocorticoid receptor binding + 0.7029 70.29%
Aromatase binding - 0.5529 55.29%
PPAR gamma + 0.7494 74.94%
Honey bee toxicity - 0.8038 80.38%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.4130 41.30%

Targets

Top

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
CHEMBL2581 P07339 Cathepsin D 97.22% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.48% 96.47%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.79% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.47% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.70% 99.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.25% 98.75%
CHEMBL2885 P07451 Carbonic anhydrase III 91.41% 87.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.74% 97.25%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.94% 92.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.57% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.29% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 85.60% 93.18%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.36% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.25% 95.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.18% 97.21%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.15% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.91% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 81.58% 91.19%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.44% 97.29%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.08% 92.32%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.78% 86.33%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 80.26% 97.34%
CHEMBL2514 O95665 Neurotensin receptor 2 80.14% 100.00%

Plants that contains it

Top
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

Top
PubChem 139584561
LOTUS LTS0009245
wikiData Q77371482