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(1S,2R,3S,6E,9S,12R,14E,16R)-12-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

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 76b079c0-4181-45f3-a53c-ababd4ba5b2a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,2R,3S,6E,9S,12R,14E,16R)-12-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H52O14/c1-17-15-23(39-5)27(37)31(43-17)46-20-9-8-10-25(35)44-18(2)21(28-22(47-28)11-12-24(34)33(4,38)14-13-20)16-42-32-30(41-7)29(40-6)26(36)19(3)45-32/h8,10-12,17-23,26-32,36-38H,9,13-16H2,1-7H3/b10-8+,12-11+/t17-,18+,19-,20-,21-,22-,23+,26-,27-,28+,29-,30-,31+,32-,33-/m1/s1
InChI Key IJESDYFOSZHYNR-HZABLHICSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O14
Molecular Weight 672.80 g/mol
Exact Mass 672.33570633 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.97
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,3S,6E,9S,12R,14E,16R)-12-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8823 88.23%
Caco-2 - 0.8417 84.17%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7829 78.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8339 83.39%
OATP1B3 inhibitior + 0.8934 89.34%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5803 58.03%
P-glycoprotein inhibitior + 0.7352 73.52%
P-glycoprotein substrate + 0.6485 64.85%
CYP3A4 substrate + 0.7067 70.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8986 89.86%
CYP3A4 inhibition - 0.8184 81.84%
CYP2C9 inhibition - 0.9250 92.50%
CYP2C19 inhibition - 0.9400 94.00%
CYP2D6 inhibition - 0.9426 94.26%
CYP1A2 inhibition - 0.9299 92.99%
CYP2C8 inhibition + 0.5583 55.83%
CYP inhibitory promiscuity - 0.9767 97.67%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6249 62.49%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9280 92.80%
Skin irritation - 0.7022 70.22%
Skin corrosion - 0.9357 93.57%
Ames mutagenesis - 0.7324 73.24%
Human Ether-a-go-go-Related Gene inhibition + 0.6813 68.13%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5132 51.32%
skin sensitisation - 0.8732 87.32%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8552 85.52%
Acute Oral Toxicity (c) III 0.4695 46.95%
Estrogen receptor binding + 0.6950 69.50%
Androgen receptor binding - 0.5078 50.78%
Thyroid receptor binding - 0.5619 56.19%
Glucocorticoid receptor binding + 0.6825 68.25%
Aromatase binding + 0.5317 53.17%
PPAR gamma + 0.5837 58.37%
Honey bee toxicity - 0.7252 72.52%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8410 84.10%

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 98.53% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.80% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.30% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.33% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.30% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.80% 94.45%
CHEMBL4072 P07858 Cathepsin B 88.91% 93.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.97% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.38% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.73% 100.00%
CHEMBL2581 P07339 Cathepsin D 86.28% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.58% 89.00%
CHEMBL4208 P20618 Proteasome component C5 84.87% 90.00%
CHEMBL1871 P10275 Androgen Receptor 84.68% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.70% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.47% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 83.40% 95.93%
CHEMBL5957 P21589 5'-nucleotidase 82.10% 97.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.78% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.69% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.37% 96.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.28% 87.67%

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 162866628
LOTUS LTS0162258
wikiData Q105113917