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(E,6R)-6-methyl-8-[(1S,4E,6Z,8E,11R,13R,14R,15S,16E,19R,20R,21S,23R,24S,25S,26E,30E,33S,35S)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.111,15.119,23]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid

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 8a487caa-92c0-48f2-afd6-140504e632c0
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (E,6R)-6-methyl-8-[(1S,4E,6Z,8E,11R,13R,14R,15S,16E,19R,20R,21S,23R,24S,25S,26E,30E,33S,35S)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.111,15.119,23]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H66O12/c1-30(17-14-15-23-44(52)53)27-31(2)47-41-26-25-34(56-47)18-10-6-5-7-12-20-36(49)46(55)43-29-38(51)33(4)40(58-43)22-16-21-39-32(3)37(50)28-42(57-39)35(48)19-11-8-9-13-24-45(54)59-41/h6,8-13,16,19-21,24-27,30,32-34,36-43,46-47,49-51,55H,5,7,14-15,17-18,22-23,28-29H2,1-4H3,(H,52,53)/b9-8-,10-6+,19-11+,20-12+,21-16+,24-13+,31-27+/t30-,32-,33-,34+,36+,37-,38+,39+,40-,41+,42-,43-,46+,47+/m1/s1
InChI Key MWWCZZDDBKWDIT-BELAZFFISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H66O12
Molecular Weight 823.00 g/mol
Exact Mass 822.45542754 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.96
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E,6R)-6-methyl-8-[(1S,4E,6Z,8E,11R,13R,14R,15S,16E,19R,20R,21S,23R,24S,25S,26E,30E,33S,35S)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.111,15.119,23]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7500 75.00%
Caco-2 - 0.8615 86.15%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7836 78.36%
OATP2B1 inhibitior - 0.7147 71.47%
OATP1B1 inhibitior + 0.8017 80.17%
OATP1B3 inhibitior + 0.8044 80.44%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9865 98.65%
P-glycoprotein inhibitior + 0.7379 73.79%
P-glycoprotein substrate + 0.7079 70.79%
CYP3A4 substrate + 0.7243 72.43%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8968 89.68%
CYP3A4 inhibition - 0.7023 70.23%
CYP2C9 inhibition - 0.9331 93.31%
CYP2C19 inhibition - 0.8640 86.40%
CYP2D6 inhibition - 0.9441 94.41%
CYP1A2 inhibition - 0.9125 91.25%
CYP2C8 inhibition + 0.6127 61.27%
CYP inhibitory promiscuity - 0.9885 98.85%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6547 65.47%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9143 91.43%
Skin irritation - 0.5139 51.39%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8123 81.23%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.5951 59.51%
skin sensitisation - 0.8622 86.22%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5816 58.16%
Acute Oral Toxicity (c) III 0.4475 44.75%
Estrogen receptor binding + 0.8081 80.81%
Androgen receptor binding + 0.6314 63.14%
Thyroid receptor binding + 0.5233 52.33%
Glucocorticoid receptor binding + 0.6453 64.53%
Aromatase binding - 0.5832 58.32%
PPAR gamma + 0.7394 73.94%
Honey bee toxicity - 0.7056 70.56%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9761 97.61%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.42% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.58% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 94.54% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.03% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.67% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 92.18% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.70% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.70% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.48% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.96% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.57% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.57% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.52% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 85.24% 91.19%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.03% 91.71%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 83.94% 98.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.54% 96.37%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.03% 89.50%
CHEMBL2514 O95665 Neurotensin receptor 2 82.65% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.34% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.01% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.61% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.48% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.38% 85.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163189046
LOTUS LTS0098600
wikiData Q105173821