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10-(3,4-Dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-20-[1-[2,4,5-trihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-1-oxacycloicosa-3,5,7,11,13,15-hexaen-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 a4638faa-e05a-43e3-b4e2-88fab834e04b
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-20-[1-[2,4,5-trihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H76O17/c1-25-17-26(2)19-34(49)36(58-11)23-35(30(6)47(55)43(60-13)42(52)46(8,54)37(64-47)15-14-16-56-9)62-44(53)29(5)21-33(57-10)22-32(24-48)20-28(4)40(27(3)18-25)63-45-39(51)38(50)41(59-12)31(7)61-45/h17-22,28,30-31,34-43,45,48-52,54-55H,14-16,23-24H2,1-13H3
InChI Key VTVRDHRYRTVEOZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O17
Molecular Weight 913.10 g/mol
Exact Mass 912.50825095 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 2.69
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-(3,4-Dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-20-[1-[2,4,5-trihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-1-oxacycloicosa-3,5,7,11,13,15-hexaen-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 - 0.6331 63.31%
Caco-2 - 0.8704 87.04%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7911 79.11%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8165 81.65%
OATP1B3 inhibitior + 0.8609 86.09%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9866 98.66%
P-glycoprotein inhibitior + 0.7485 74.85%
P-glycoprotein substrate + 0.8249 82.49%
CYP3A4 substrate + 0.7464 74.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8791 87.91%
CYP3A4 inhibition - 0.9725 97.25%
CYP2C9 inhibition - 0.8594 85.94%
CYP2C19 inhibition - 0.8770 87.70%
CYP2D6 inhibition - 0.9348 93.48%
CYP1A2 inhibition - 0.9004 90.04%
CYP2C8 inhibition + 0.7195 71.95%
CYP inhibitory promiscuity - 0.9483 94.83%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6484 64.84%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9059 90.59%
Skin irritation - 0.7376 73.76%
Skin corrosion - 0.9482 94.82%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7828 78.28%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.8590 85.90%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6017 60.17%
Acute Oral Toxicity (c) III 0.6439 64.39%
Estrogen receptor binding + 0.8241 82.41%
Androgen receptor binding + 0.6911 69.11%
Thyroid receptor binding + 0.6371 63.71%
Glucocorticoid receptor binding + 0.8113 81.13%
Aromatase binding + 0.6223 62.23%
PPAR gamma + 0.8270 82.70%
Honey bee toxicity - 0.6215 62.15%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity - 0.4946 49.46%

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 98.59% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.83% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.51% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.06% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.67% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.54% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.99% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.87% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.30% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.24% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.71% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.59% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.05% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 87.35% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.12% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.60% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.29% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.02% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.43% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.38% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.84% 96.90%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.16% 82.38%
CHEMBL2996 Q05655 Protein kinase C delta 81.16% 97.79%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.15% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 81.05% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.24% 96.21%

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 163009041
LOTUS LTS0249500
wikiData Q104199781