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[(3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-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 0757e78f-1714-4c13-a21c-164e258a422b
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-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/C42H72O15/c1-19-16-20(2)35(57-41-34(47)31(49-14)17-21(3)51-41)24(6)38(55-32-18-42(13,50-15)39(28(10)52-32)54-30(12)45)26(8)40(48)56-36(22(4)27(9)43)25(7)37(53-29(11)44)23(5)33(19)46/h19-28,31-32,34-39,41,43,47H,16-18H2,1-15H3/t19-,20+,21-,22+,23+,24-,25+,26-,27+,28+,31+,32+,34-,35+,36?,37-,38+,39-,41+,42-/m1/s1
InChI Key HUVSHMDBPSDGLM-CULRFMBESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O15
Molecular Weight 817.00 g/mol
Exact Mass 816.48712159 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.39
H-Bond Acceptor 15
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4S,5R,7R,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-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 + 0.9059 90.59%
Caco-2 - 0.8529 85.29%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6982 69.82%
OATP2B1 inhibitior - 0.8711 87.11%
OATP1B1 inhibitior + 0.8334 83.34%
OATP1B3 inhibitior + 0.9029 90.29%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.5656 56.56%
P-glycoprotein inhibitior + 0.7613 76.13%
P-glycoprotein substrate + 0.7388 73.88%
CYP3A4 substrate + 0.7278 72.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9035 90.35%
CYP3A4 inhibition - 0.9282 92.82%
CYP2C9 inhibition - 0.9613 96.13%
CYP2C19 inhibition - 0.9672 96.72%
CYP2D6 inhibition - 0.9569 95.69%
CYP1A2 inhibition - 0.8847 88.47%
CYP2C8 inhibition - 0.7008 70.08%
CYP inhibitory promiscuity - 0.9744 97.44%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5892 58.92%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9080 90.80%
Skin irritation - 0.7501 75.01%
Skin corrosion - 0.9153 91.53%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6265 62.65%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8853 88.53%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.5451 54.51%
Acute Oral Toxicity (c) III 0.6553 65.53%
Estrogen receptor binding + 0.6094 60.94%
Androgen receptor binding + 0.5923 59.23%
Thyroid receptor binding - 0.6776 67.76%
Glucocorticoid receptor binding + 0.7699 76.99%
Aromatase binding + 0.6302 63.02%
PPAR gamma + 0.6788 67.88%
Honey bee toxicity - 0.5317 53.17%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.6993 69.93%

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 99.08% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.91% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.13% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.20% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.32% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.89% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.75% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.62% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.42% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.27% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.76% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.14% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.40% 89.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.22% 92.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.27% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.82% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.70% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.64% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.15% 95.56%

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 53302699
LOTUS LTS0188105
wikiData Q105034079