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cis-[2-[(2S,3R,4S,5S,6R)-3-(cyclopent-2-ene-1-carbonyloxy)-6-(cyclopent-2-ene-1-carbonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (2R,3S)-2-(cyclopent-2-ene-1-carbonyloxy)-1,3-dihydroxy-6-oxocyclohexane-1-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 4d555168-7e60-4548-8157-64e9926bee64
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name cis-[2-[(2S,3R,4S,5S,6R)-3-(cyclopent-2-ene-1-carbonyloxy)-6-(cyclopent-2-ene-1-carbonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (2R,3S)-2-(cyclopent-2-ene-1-carbonyloxy)-1,3-dihydroxy-6-oxocyclohexane-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H44O16/c39-24-13-15-26(23(17-24)18-50-37(47)38(48)28(41)16-14-25(40)32(38)54-35(46)22-11-5-6-12-22)51-36-31(53-34(45)21-9-3-4-10-21)30(43)29(42)27(52-36)19-49-33(44)20-7-1-2-8-20/h1,3,5,7,9,11,13,15,17,20-22,25,27,29-32,36,39-40,42-43,48H,2,4,6,8,10,12,14,16,18-19H2/t20?,21?,22?,25-,27+,29+,30-,31+,32+,36+,38?/m0/s1
InChI Key BAYCURYPLHPJBY-OMIQWVBHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H44O16
Molecular Weight 756.70 g/mol
Exact Mass 756.26293531 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.98
H-Bond Acceptor 16
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cis-[2-[(2S,3R,4S,5S,6R)-3-(cyclopent-2-ene-1-carbonyloxy)-6-(cyclopent-2-ene-1-carbonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (2R,3S)-2-(cyclopent-2-ene-1-carbonyloxy)-1,3-dihydroxy-6-oxocyclohexane-1-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5670 56.70%
Caco-2 - 0.8854 88.54%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7872 78.72%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8449 84.49%
OATP1B3 inhibitior + 0.9325 93.25%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7612 76.12%
P-glycoprotein inhibitior + 0.7272 72.72%
P-glycoprotein substrate + 0.5240 52.40%
CYP3A4 substrate + 0.6854 68.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8678 86.78%
CYP3A4 inhibition - 0.8993 89.93%
CYP2C9 inhibition - 0.7685 76.85%
CYP2C19 inhibition - 0.7473 74.73%
CYP2D6 inhibition - 0.9056 90.56%
CYP1A2 inhibition - 0.8528 85.28%
CYP2C8 inhibition + 0.6591 65.91%
CYP inhibitory promiscuity - 0.9279 92.79%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6510 65.10%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.8047 80.47%
Skin corrosion - 0.9416 94.16%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6447 64.47%
Micronuclear - 0.7326 73.26%
Hepatotoxicity - 0.5521 55.21%
skin sensitisation - 0.8137 81.37%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8090 80.90%
Acute Oral Toxicity (c) III 0.6240 62.40%
Estrogen receptor binding + 0.8269 82.69%
Androgen receptor binding + 0.6797 67.97%
Thyroid receptor binding - 0.5056 50.56%
Glucocorticoid receptor binding + 0.5879 58.79%
Aromatase binding + 0.5418 54.18%
PPAR gamma + 0.7069 70.69%
Honey bee toxicity - 0.7548 75.48%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6049 60.49%
Fish aquatic toxicity + 0.8858 88.58%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.84% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.72% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.26% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.11% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.08% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.64% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.14% 89.00%
CHEMBL2581 P07339 Cathepsin D 88.75% 98.95%
CHEMBL4208 P20618 Proteasome component C5 88.66% 90.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.99% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.57% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.54% 86.33%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.08% 89.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.01% 92.62%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.41% 95.78%
CHEMBL1937 Q92769 Histone deacetylase 2 85.24% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.04% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.95% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.58% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.22% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.17% 89.62%
CHEMBL5255 O00206 Toll-like receptor 4 81.90% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.36% 95.93%
CHEMBL1951 P21397 Monoamine oxidase A 80.59% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.33% 99.17%

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.
Scolopia spinosa

Cross-Links

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PubChem 101667570
LOTUS LTS0016449
wikiData Q104922542