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7,22-Dihydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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 455c3b30-0c8a-4f13-ad97-79b7404c16a2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 7,22-dihydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC7=COC8(C7(C(CO8)OC6=O)O)C)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC7=COC8(C7(C(CO8)OC6=O)O)C)C)C)OC)O
InChI InChI=1S/C42H64O16/c1-20-36(44)29(47-6)14-34(52-20)57-38-22(3)54-35(16-31(38)49-8)58-37-21(2)53-33(15-30(37)48-7)55-28-13-23-9-11-25-26(40(23,4)17-27(28)43)12-10-24-18-50-41(5)42(24,46)32(19-51-41)56-39(25)45/h9,18,20-22,25-38,43-44,46H,10-17,19H2,1-8H3
InChI Key HSJIBYPSTQHJEF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O16
Molecular Weight 824.90 g/mol
Exact Mass 824.41943595 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.77
H-Bond Acceptor 16
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7,22-Dihydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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 + 0.9799 97.99%
Caco-2 - 0.8694 86.94%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8379 83.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8401 84.01%
OATP1B3 inhibitior + 0.9711 97.11%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9544 95.44%
P-glycoprotein inhibitior + 0.7555 75.55%
P-glycoprotein substrate + 0.7577 75.77%
CYP3A4 substrate + 0.7446 74.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8924 89.24%
CYP3A4 inhibition - 0.8680 86.80%
CYP2C9 inhibition - 0.9144 91.44%
CYP2C19 inhibition - 0.9410 94.10%
CYP2D6 inhibition - 0.9379 93.79%
CYP1A2 inhibition - 0.8486 84.86%
CYP2C8 inhibition + 0.5856 58.56%
CYP inhibitory promiscuity - 0.9355 93.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4327 43.27%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9144 91.44%
Skin irritation + 0.5684 56.84%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6610 66.10%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5772 57.72%
skin sensitisation - 0.9054 90.54%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5899 58.99%
Acute Oral Toxicity (c) I 0.5461 54.61%
Estrogen receptor binding + 0.8004 80.04%
Androgen receptor binding + 0.7618 76.18%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7617 76.17%
Aromatase binding + 0.6789 67.89%
PPAR gamma + 0.7886 78.86%
Honey bee toxicity - 0.6004 60.04%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9511 95.11%

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 98.57% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.38% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 97.73% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.02% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.96% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.67% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 92.95% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.11% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.07% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.51% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.22% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.74% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.38% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.98% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.94% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.82% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 86.76% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.68% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.26% 97.33%
CHEMBL1871 P10275 Androgen Receptor 83.58% 96.43%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.43% 96.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.95% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.94% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 82.80% 91.49%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.06% 92.62%
CHEMBL2581 P07339 Cathepsin D 80.27% 98.95%

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 atratum

Cross-Links

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PubChem 72814281
LOTUS LTS0155074
wikiData Q105033084