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CID 14751951

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 a5baa04c-db81-4e01-9986-86641906ee14
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (E,6R)-8-[(1S,4Z,6Z,8E,10R,12R,14R,16S,17E,20R,21R,22S,24S,26R,27E,31E,34S,36S,40R)-22,26-dihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid
SMILES (Canonical) CC1C2CC=CC3C(C4CC(O3)C(O4)C=CC=CC=CC(=O)OC5C=CC(CC=CCCC=CC(CC(O2)CC1O)O)OC5C(=CC(C)CCCCC(=O)O)C)C
SMILES (Isomeric) C[C@H]1[C@H]2C/C=C/[C@H]3[C@@H]([C@H]4C[C@@H](O3)[C@H](O4)/C=C/C=C\C=C/C(=O)O[C@H]5C=C[C@H](C/C=C/CC/C=C/[C@@H](C[C@H](O2)C[C@@H]1O)O)O[C@H]5/C(=C/[C@H](C)CCCCC(=O)O)/C)C
InChI InChI=1S/C47H66O10/c1-31(17-14-15-23-45(50)51)27-32(2)47-42-26-25-36(54-47)19-11-7-5-6-10-18-35(48)28-37-29-38(49)33(3)39(53-37)21-16-22-40-34(4)43-30-44(55-40)41(56-43)20-12-8-9-13-24-46(52)57-42/h7-13,16,18,20,22,24-27,31,33-44,47-49H,5-6,14-15,17,19,21,23,28-30H2,1-4H3,(H,50,51)/b9-8-,11-7+,18-10+,20-12+,22-16+,24-13-,32-27+/t31-,33-,34+,35+,36+,37+,38+,39-,40+,41-,42+,43-,44-,47+/m1/s1
InChI Key RFMDZQXDVDIKRD-XRXHSMQLSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C47H66O10
Molecular Weight 791.00 g/mol
Exact Mass 790.46559830 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 8.50
Atomic LogP (AlogP) 7.83
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 14751951

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9166 91.66%
Caco-2 - 0.8531 85.31%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7676 76.76%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.8037 80.37%
OATP1B3 inhibitior + 0.8746 87.46%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7782 77.82%
BSEP inhibitior + 0.9845 98.45%
P-glycoprotein inhibitior + 0.7564 75.64%
P-glycoprotein substrate + 0.7216 72.16%
CYP3A4 substrate + 0.7161 71.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8942 89.42%
CYP3A4 inhibition - 0.6716 67.16%
CYP2C9 inhibition - 0.8758 87.58%
CYP2C19 inhibition - 0.8335 83.35%
CYP2D6 inhibition - 0.9342 93.42%
CYP1A2 inhibition - 0.8351 83.51%
CYP2C8 inhibition + 0.6173 61.73%
CYP inhibitory promiscuity - 0.9584 95.84%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5494 54.94%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9164 91.64%
Skin irritation + 0.5196 51.96%
Skin corrosion - 0.9270 92.70%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8458 84.58%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8755 87.55%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6663 66.63%
Acute Oral Toxicity (c) I 0.4522 45.22%
Estrogen receptor binding + 0.7911 79.11%
Androgen receptor binding + 0.6246 62.46%
Thyroid receptor binding + 0.5131 51.31%
Glucocorticoid receptor binding + 0.6331 63.31%
Aromatase binding - 0.5785 57.85%
PPAR gamma + 0.7255 72.55%
Honey bee toxicity - 0.7155 71.55%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9819 98.19%

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 96.87% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.71% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.58% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.14% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.08% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 92.22% 89.63%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.52% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 89.32% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.95% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.70% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.81% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.78% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.70% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.91% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.24% 86.33%
CHEMBL2514 O95665 Neurotensin receptor 2 84.69% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.49% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.40% 90.71%
CHEMBL4040 P28482 MAP kinase ERK2 82.86% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.44% 97.25%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.43% 91.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.41% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.25% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 81.82% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.62% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.89% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.16% 92.50%

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 14751951
LOTUS LTS0120005
wikiData Q77563577