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(4S,5R,7R,8R,16S,19R,22R)-8-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-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 4c55d12e-3758-47bb-aa5c-6d405293b51a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (4S,5R,7R,8R,16S,19R,22R)-8-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3CC4=CCC5C(C4(CC3O)C)CCC6=COC7(C6C(CO7)OC5=O)C)C)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3CC4=CCC5[C@@H]([C@]4(C[C@H]3O)C)CCC6=CO[C@@]7([C@H]6[C@@H](CO7)OC5=O)C)C)O)O
InChI InChI=1S/C34H50O12/c1-16-30(37)22(35)11-27(42-16)46-31-17(2)43-28(12-25(31)39-5)44-24-10-19-7-8-20-21(33(19,3)13-23(24)36)9-6-18-14-40-34(4)29(18)26(15-41-34)45-32(20)38/h7,14,16-17,20-31,35-37H,6,8-13,15H2,1-5H3/t16-,17-,20?,21+,22+,23-,24-,25+,26-,27+,28+,29-,30-,31-,33+,34+/m1/s1
InChI Key MCGJGIXCDSABJR-ZRHWFSRGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H50O12
Molecular Weight 650.80 g/mol
Exact Mass 650.33022703 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4S,5R,7R,8R,16S,19R,22R)-8-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9745 97.45%
Caco-2 - 0.8542 85.42%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8368 83.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8427 84.27%
OATP1B3 inhibitior + 0.9663 96.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8572 85.72%
P-glycoprotein inhibitior + 0.7127 71.27%
P-glycoprotein substrate + 0.7570 75.70%
CYP3A4 substrate + 0.7362 73.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8888 88.88%
CYP3A4 inhibition - 0.8772 87.72%
CYP2C9 inhibition - 0.9079 90.79%
CYP2C19 inhibition - 0.9495 94.95%
CYP2D6 inhibition - 0.9419 94.19%
CYP1A2 inhibition - 0.8778 87.78%
CYP2C8 inhibition + 0.5818 58.18%
CYP inhibitory promiscuity - 0.9695 96.95%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4856 48.56%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9345 93.45%
Skin irritation + 0.5060 50.60%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6765 67.65%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.5073 50.73%
skin sensitisation - 0.8871 88.71%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.5786 57.86%
Acute Oral Toxicity (c) I 0.4756 47.56%
Estrogen receptor binding + 0.7699 76.99%
Androgen receptor binding + 0.7132 71.32%
Thyroid receptor binding - 0.6127 61.27%
Glucocorticoid receptor binding + 0.7290 72.90%
Aromatase binding + 0.6433 64.33%
PPAR gamma + 0.6498 64.98%
Honey bee toxicity - 0.6125 61.25%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9517 95.17%

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 98.98% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.94% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.68% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.20% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.53% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.82% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.31% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.86% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.77% 96.77%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.12% 97.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.10% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.02% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.75% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.66% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.63% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 85.48% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.97% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.65% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.59% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.74% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.99% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.90% 96.95%

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.
Vincetoxicum sublanceolatum

Cross-Links

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PubChem 163194251
LOTUS LTS0134713
wikiData Q105161174