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(1R,2R,3R,6E,8S,9S,10S,12R,14E,16S)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-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 0184fa80-d5d4-40a4-950d-2f67fef35b26
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,2R,3R,6E,8S,9S,10S,12R,14E,16S)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H56O15/c1-17-10-13-27(39)47-21(5)24(16-45-34-32(44-9)31(43-8)28(40)22(6)48-34)30-26(50-30)12-11-25(38)18(2)14-19(3)29(17)51-35-33(41)37(15-20(4)46-35)23(7)49-36(42)52-37/h10-13,17-24,26,28-35,40-41H,14-16H2,1-9H3/b12-11+,13-10+/t17-,18+,19-,20+,21+,22+,23-,24+,26-,28+,29+,30+,31+,32+,33-,34+,35-,37?/m0/s1
InChI Key PNKWSYXWMPOOOF-WWGQXSGCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H56O15
Molecular Weight 740.80 g/mol
Exact Mass 740.36192108 g/mol
Topological Polar Surface Area (TPSA) 187.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.62
H-Bond Acceptor 15
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,3R,6E,8S,9S,10S,12R,14E,16S)-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[[(4S,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-3,8,10,12-tetramethyl-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 + 0.9321 93.21%
Caco-2 - 0.8439 84.39%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7383 73.83%
OATP2B1 inhibitior - 0.8629 86.29%
OATP1B1 inhibitior + 0.8301 83.01%
OATP1B3 inhibitior + 0.8232 82.32%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9545 95.45%
P-glycoprotein inhibitior + 0.7804 78.04%
P-glycoprotein substrate + 0.7170 71.70%
CYP3A4 substrate + 0.7089 70.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8847 88.47%
CYP3A4 inhibition - 0.7289 72.89%
CYP2C9 inhibition - 0.8516 85.16%
CYP2C19 inhibition - 0.8688 86.88%
CYP2D6 inhibition - 0.9305 93.05%
CYP1A2 inhibition - 0.8904 89.04%
CYP2C8 inhibition + 0.6492 64.92%
CYP inhibitory promiscuity - 0.8728 87.28%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5463 54.63%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9179 91.79%
Skin irritation - 0.7515 75.15%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6877 68.77%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8229 82.29%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8991 89.91%
Acute Oral Toxicity (c) III 0.3740 37.40%
Estrogen receptor binding + 0.7261 72.61%
Androgen receptor binding + 0.6589 65.89%
Thyroid receptor binding - 0.5379 53.79%
Glucocorticoid receptor binding + 0.7364 73.64%
Aromatase binding + 0.5530 55.30%
PPAR gamma + 0.6999 69.99%
Honey bee toxicity - 0.6586 65.86%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9053 90.53%

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 98.96% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.27% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 93.40% 89.63%
CHEMBL2581 P07339 Cathepsin D 93.00% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.87% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.54% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.07% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 88.93% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.59% 94.00%
CHEMBL4208 P20618 Proteasome component C5 87.42% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.98% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.14% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.89% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.79% 96.00%
CHEMBL5957 P21589 5'-nucleotidase 83.65% 97.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.29% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 83.00% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.73% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.68% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.38% 91.07%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.09% 97.21%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.90% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.36% 95.56%

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 11968027
LOTUS LTS0199828
wikiData Q105212024