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[(2S,7S)-8-[(1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbonyl]oxy-2,7-dimethyloctyl] (1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

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 ab96dac0-fa04-4ad6-b5dc-afb6ba146a4d
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
IUPAC Name [(2S,7S)-8-[(1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbonyl]oxy-2,7-dimethyloctyl] (1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H62O20/c1-17(13-55-37(53)23-15-57-39(29-19(3)25(45)9-21(23)29)61-41-35(51)33(49)31(47)27(11-43)59-41)7-5-6-8-18(2)14-56-38(54)24-16-58-40(30-20(4)26(46)10-22(24)30)62-42-36(52)34(50)32(48)28(12-44)60-42/h15-18,21-22,25-36,39-52H,3-14H2,1-2H3/t17-,18-,21+,22+,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35+,36+,39-,40-,41-,42-/m0/s1
InChI Key JXGWKVGGSXIIQW-YZZVCVJASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H62O20
Molecular Weight 886.90 g/mol
Exact Mass 886.38344436 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -1.87
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,7S)-8-[(1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbonyl]oxy-2,7-dimethyloctyl] (1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6009 60.09%
Caco-2 - 0.8635 86.35%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7887 78.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7919 79.19%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.7284 72.84%
BSEP inhibitior + 0.6111 61.11%
P-glycoprotein inhibitior + 0.7380 73.80%
P-glycoprotein substrate - 0.6197 61.97%
CYP3A4 substrate + 0.6543 65.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8693 86.93%
CYP3A4 inhibition - 0.7390 73.90%
CYP2C9 inhibition - 0.9169 91.69%
CYP2C19 inhibition - 0.8933 89.33%
CYP2D6 inhibition - 0.9217 92.17%
CYP1A2 inhibition - 0.8400 84.00%
CYP2C8 inhibition - 0.6890 68.90%
CYP inhibitory promiscuity - 0.9595 95.95%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7353 73.53%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.6078 60.78%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7064 70.64%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9118 91.18%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.5562 55.62%
Acute Oral Toxicity (c) III 0.4901 49.01%
Estrogen receptor binding + 0.7868 78.68%
Androgen receptor binding + 0.7429 74.29%
Thyroid receptor binding + 0.5346 53.46%
Glucocorticoid receptor binding + 0.7264 72.64%
Aromatase binding + 0.6742 67.42%
PPAR gamma + 0.7438 74.38%
Honey bee toxicity - 0.8013 80.13%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9739 97.39%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.59% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.65% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.70% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.06% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.71% 99.17%
CHEMBL2581 P07339 Cathepsin D 90.54% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.02% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 89.08% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.98% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.47% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.34% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.97% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 83.68% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.79% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.21% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.81% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 81.60% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 80.93% 91.19%

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.
Premna odorata

Cross-Links

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PubChem 163104657
LOTUS LTS0271340
wikiData Q105136564