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[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate

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 3c42ef80-eb21-4136-a034-0269bbb902fa
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H60O13/c1-21(43)27-15-18-42-40(27,5)36(46)34(53-37(47)24-11-9-8-10-12-24)35-39(4)16-14-26(19-25(39)13-17-41(35,42)55-42)52-29-20-28(48-6)32(23(3)50-29)54-38-31(45)33(49-7)30(44)22(2)51-38/h8-12,22-23,25-36,38,44-46H,13-20H2,1-7H3/t22-,23-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34+,35-,36-,38+,39+,40+,41+,42-/m1/s1
InChI Key HWLIXTVDAQUXHJ-LWOCCOLGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H60O13
Molecular Weight 772.90 g/mol
Exact Mass 772.40339196 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.72
H-Bond Acceptor 13
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 [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7531 75.31%
Caco-2 - 0.8686 86.86%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6218 62.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8392 83.92%
OATP1B3 inhibitior + 0.9533 95.33%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9300 93.00%
P-glycoprotein inhibitior + 0.7620 76.20%
P-glycoprotein substrate + 0.6945 69.45%
CYP3A4 substrate + 0.7416 74.16%
CYP2C9 substrate - 0.8141 81.41%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.7273 72.73%
CYP2C9 inhibition - 0.8696 86.96%
CYP2C19 inhibition - 0.8727 87.27%
CYP2D6 inhibition - 0.9277 92.77%
CYP1A2 inhibition - 0.7208 72.08%
CYP2C8 inhibition + 0.6878 68.78%
CYP inhibitory promiscuity - 0.9470 94.70%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6484 64.84%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.6595 65.95%
Skin corrosion - 0.9110 91.10%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7679 76.79%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8884 88.84%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5472 54.72%
Acute Oral Toxicity (c) I 0.3493 34.93%
Estrogen receptor binding + 0.7792 77.92%
Androgen receptor binding + 0.7352 73.52%
Thyroid receptor binding - 0.4907 49.07%
Glucocorticoid receptor binding + 0.7045 70.45%
Aromatase binding + 0.6672 66.72%
PPAR gamma + 0.7525 75.25%
Honey bee toxicity - 0.6812 68.12%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5645 56.45%
Fish aquatic toxicity + 0.9541 95.41%

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 96.79% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.38% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.91% 96.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 93.37% 94.23%
CHEMBL2581 P07339 Cathepsin D 90.98% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.75% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.68% 99.23%
CHEMBL5028 O14672 ADAM10 90.37% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.04% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.37% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 87.95% 91.19%
CHEMBL1951 P21397 Monoamine oxidase A 87.34% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.25% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.03% 97.09%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 85.95% 97.53%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.73% 100.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.52% 89.44%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.36% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.98% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.47% 97.14%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 82.86% 91.65%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.29% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 82.19% 90.17%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.41% 94.97%

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.
Gongronemopsis tenacissima

Cross-Links

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PubChem 118724168
LOTUS LTS0105721
wikiData Q105034692