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CID 101915993

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 f421a1f1-0cfc-4cf9-bef0-81931d1c675e
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (E)-4-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-oxobut-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H66O13/c1-12-15-32-28(7)35(54-37(46)19-18-36(44)45)23-43(51,56-32)30(9)40(49)29(8)41-33(52-10)17-14-16-24(3)20-26(5)38(47)31(13-2)39(48)27(6)21-25(4)22-34(53-11)42(50)55-41/h12,14-19,21-22,26-33,35,38-41,47-49,51H,13,20,23H2,1-11H3,(H,44,45)/b15-12+,17-14+,19-18+,24-16+,25-21+,34-22-/t26-,27-,28-,29+,30+,31+,32-,33+,35-,38+,39-,40-,41-,43-/m1/s1
InChI Key FNXHQRMBGOYZCC-RRCTZNHSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H66O13
Molecular Weight 791.00 g/mol
Exact Mass 790.45034216 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 5.19
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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CHEBI:202970
(E)-4-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-oxobut-2-enoic acid

2D Structure

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2D Structure of CID 101915993

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7225 72.25%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6116 61.16%
OATP2B1 inhibitior - 0.8537 85.37%
OATP1B1 inhibitior + 0.8185 81.85%
OATP1B3 inhibitior + 0.8910 89.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9157 91.57%
P-glycoprotein inhibitior + 0.7751 77.51%
P-glycoprotein substrate + 0.7922 79.22%
CYP3A4 substrate + 0.7264 72.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8901 89.01%
CYP3A4 inhibition - 0.7707 77.07%
CYP2C9 inhibition - 0.8917 89.17%
CYP2C19 inhibition - 0.7837 78.37%
CYP2D6 inhibition - 0.9191 91.91%
CYP1A2 inhibition - 0.9443 94.43%
CYP2C8 inhibition + 0.7947 79.47%
CYP inhibitory promiscuity - 0.9452 94.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6728 67.28%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9099 90.99%
Skin irritation - 0.6698 66.98%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.5670 56.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7574 75.74%
Micronuclear - 0.6341 63.41%
Hepatotoxicity - 0.5790 57.90%
skin sensitisation - 0.8353 83.53%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8982 89.82%
Acute Oral Toxicity (c) III 0.4443 44.43%
Estrogen receptor binding + 0.7568 75.68%
Androgen receptor binding + 0.6250 62.50%
Thyroid receptor binding + 0.5702 57.02%
Glucocorticoid receptor binding + 0.7855 78.55%
Aromatase binding + 0.5419 54.19%
PPAR gamma + 0.7429 74.29%
Honey bee toxicity - 0.6328 63.28%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8798 87.98%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.60% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.02% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.35% 90.17%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 93.68% 83.57%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.34% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.34% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.62% 93.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.69% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.41% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.29% 94.08%
CHEMBL1902 P62942 FK506-binding protein 1A 89.83% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.95% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.91% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.82% 96.47%
CHEMBL2535 P11166 Glucose transporter 87.33% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.85% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.96% 94.45%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.69% 97.33%
CHEMBL2581 P07339 Cathepsin D 85.58% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.63% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.47% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.12% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.05% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 84.01% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.41% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.38% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.26% 95.89%
CHEMBL5028 O14672 ADAM10 82.03% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.39% 96.00%

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.
There are no matching plants.

Cross-Links

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PubChem 101915993
LOTUS LTS0265637
wikiData Q77374593