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[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-2-(3-hydroxybutan-2-yl)-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate

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 d816cbea-7c0b-4c05-81be-b89a84389a70
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-2-(3-hydroxybutan-2-yl)-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H72O16/c1-19-17-41(12,49)37(47)24(6)35(54-28(10)44)23(5)34(21(3)26(8)43)57-39(48)25(7)36(22(4)33(19)58-40-32(46)30(50-14)16-20(2)52-40)56-31-18-42(13,51-15)38(27(9)53-31)55-29(11)45/h19-27,30-36,38,40,43,46,49H,16-18H2,1-15H3/t19-,20?,21?,22+,23-,24+,25+,26?,27?,30?,31?,32?,33-,34+,35-,36-,38?,40?,41-,42?/m0/s1
InChI Key JQMACDQCTNFQMM-ICIPCYDXSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O16
Molecular Weight 833.00 g/mol
Exact Mass 832.48203620 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.50
H-Bond Acceptor 16
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-2-(3-hydroxybutan-2-yl)-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9269 92.69%
Caco-2 - 0.8695 86.95%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6273 62.73%
OATP2B1 inhibitior - 0.8744 87.44%
OATP1B1 inhibitior + 0.8241 82.41%
OATP1B3 inhibitior + 0.9035 90.35%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5890 58.90%
P-glycoprotein inhibitior + 0.7580 75.80%
P-glycoprotein substrate + 0.7584 75.84%
CYP3A4 substrate + 0.7271 72.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9088 90.88%
CYP3A4 inhibition - 0.9227 92.27%
CYP2C9 inhibition - 0.9712 97.12%
CYP2C19 inhibition - 0.9760 97.60%
CYP2D6 inhibition - 0.9585 95.85%
CYP1A2 inhibition - 0.9036 90.36%
CYP2C8 inhibition - 0.7222 72.22%
CYP inhibitory promiscuity - 0.9859 98.59%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5869 58.69%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.7236 72.36%
Skin corrosion - 0.9093 90.93%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6519 65.19%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.6324 63.24%
skin sensitisation - 0.8789 87.89%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.5720 57.20%
Acute Oral Toxicity (c) III 0.6305 63.05%
Estrogen receptor binding + 0.5566 55.66%
Androgen receptor binding + 0.5541 55.41%
Thyroid receptor binding - 0.6835 68.35%
Glucocorticoid receptor binding + 0.7545 75.45%
Aromatase binding + 0.6225 62.25%
PPAR gamma + 0.6924 69.24%
Honey bee toxicity - 0.5328 53.28%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.3817 38.17%

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 99.01% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.99% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.08% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.87% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.51% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.86% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.31% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.70% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.66% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.02% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.79% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.94% 95.89%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.43% 92.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.98% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.64% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.97% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.93% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.57% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.42% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 81.00% 92.50%
CHEMBL4040 P28482 MAP kinase ERK2 80.80% 83.82%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.68% 94.80%

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 122781
LOTUS LTS0178018
wikiData Q105133541