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(4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,22S,24R)-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6',11,13,20,22-hexamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one

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 e4ce6100-d848-4386-9484-f8bd1e8d5b5c
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,22S,24R)-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6',11,13,20,22-hexamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H70O14/c1-24-16-17-45(59-28(24)5)22-33-19-32(60-45)15-14-26(3)40(57-38-21-36(52-10)41(30(7)55-38)58-37-20-35(51-9)39(47)29(6)54-37)25(2)12-11-13-31-23-53-44(8)42(48)27(4)18-34(43(49)56-33)46(31,44)50/h11-14,18,24-25,27-30,32-33,35-42,47-48,50H,15-17,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t24-,25-,27-,28+,29-,30-,32+,33-,35-,36-,37-,38-,39-,40-,41-,42+,44+,45-,46+/m0/s1
InChI Key RVPLETHLSRYQFU-XVIJXWNNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H70O14
Molecular Weight 847.00 g/mol
Exact Mass 846.47655690 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.97
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,22S,24R)-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6',11,13,20,22-hexamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9514 95.14%
Caco-2 - 0.8693 86.93%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8302 83.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8453 84.53%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9676 96.76%
P-glycoprotein inhibitior + 0.7834 78.34%
P-glycoprotein substrate + 0.8569 85.69%
CYP3A4 substrate + 0.7490 74.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8813 88.13%
CYP3A4 inhibition - 0.9271 92.71%
CYP2C9 inhibition - 0.9242 92.42%
CYP2C19 inhibition - 0.9394 93.94%
CYP2D6 inhibition - 0.9311 93.11%
CYP1A2 inhibition - 0.8595 85.95%
CYP2C8 inhibition + 0.7342 73.42%
CYP inhibitory promiscuity - 0.8653 86.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5093 50.93%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9119 91.19%
Skin irritation - 0.5237 52.37%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6842 68.42%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.8022 80.22%
skin sensitisation - 0.9047 90.47%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6853 68.53%
Acute Oral Toxicity (c) III 0.4161 41.61%
Estrogen receptor binding + 0.8267 82.67%
Androgen receptor binding + 0.7750 77.50%
Thyroid receptor binding + 0.5518 55.18%
Glucocorticoid receptor binding + 0.7824 78.24%
Aromatase binding + 0.5997 59.97%
PPAR gamma + 0.7868 78.68%
Honey bee toxicity + 0.5758 57.58%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9603 96.03%

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 98.08% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.47% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.67% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.38% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.97% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.88% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.22% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.44% 97.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.98% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 88.84% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.50% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.28% 97.14%
CHEMBL1871 P10275 Androgen Receptor 87.12% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.87% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.67% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.75% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.01% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.73% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.51% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.57% 96.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.49% 83.00%
CHEMBL2581 P07339 Cathepsin D 81.24% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.87% 97.36%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.42% 93.40%

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 163193697
LOTUS LTS0038579
wikiData Q105246175