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[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (1S,4R,5R,9R,10R,12R,13R)-12-acetyloxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-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 fc446373-71ae-4479-99f0-535d34fbb524
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (1S,4R,5R,9R,10R,12R,13R)-12-acetyloxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OC(=O)C2(CCCC3(C2CCC45C3CC(C(C4)(C=C5)C)OC(=O)C)C)C)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]2(CCC[C@]3([C@H]2CC[C@]45[C@@H]3C[C@H]([C@](C4)(C=C5)C)OC(=O)C)C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C36H50O13/c1-19(37)43-17-24-28(45-21(3)39)29(46-22(4)40)30(47-23(5)41)31(48-24)49-32(42)35(8)12-9-11-34(7)25(35)10-13-36-15-14-33(6,18-36)27(16-26(34)36)44-20(2)38/h14-15,24-31H,9-13,16-18H2,1-8H3/t24-,25-,26-,27-,28-,29+,30-,31+,33+,34+,35-,36-/m1/s1
InChI Key QSMMOASDQDTUTR-ZRAJBFPTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H50O13
Molecular Weight 690.80 g/mol
Exact Mass 690.32514165 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.12
H-Bond Acceptor 13
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (1S,4R,5R,9R,10R,12R,13R)-12-acetyloxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9711 97.11%
Caco-2 - 0.8199 81.99%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7121 71.21%
OATP2B1 inhibitior - 0.8558 85.58%
OATP1B1 inhibitior + 0.7921 79.21%
OATP1B3 inhibitior + 0.9281 92.81%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9886 98.86%
P-glycoprotein inhibitior + 0.8277 82.77%
P-glycoprotein substrate - 0.7143 71.43%
CYP3A4 substrate + 0.7039 70.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8611 86.11%
CYP3A4 inhibition - 0.9120 91.20%
CYP2C9 inhibition - 0.9260 92.60%
CYP2C19 inhibition - 0.8968 89.68%
CYP2D6 inhibition - 0.9660 96.60%
CYP1A2 inhibition - 0.7957 79.57%
CYP2C8 inhibition + 0.4842 48.42%
CYP inhibitory promiscuity - 0.8660 86.60%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6799 67.99%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9094 90.94%
Skin irritation - 0.5994 59.94%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4004 40.04%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7704 77.04%
skin sensitisation - 0.9030 90.30%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.7985 79.85%
Acute Oral Toxicity (c) III 0.4046 40.46%
Estrogen receptor binding + 0.7871 78.71%
Androgen receptor binding + 0.6828 68.28%
Thyroid receptor binding + 0.5252 52.52%
Glucocorticoid receptor binding + 0.7575 75.75%
Aromatase binding + 0.7054 70.54%
PPAR gamma + 0.7697 76.97%
Honey bee toxicity - 0.7697 76.97%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9857 98.57%

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 99.86% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.00% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.80% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.28% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.79% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.43% 85.14%
CHEMBL5255 O00206 Toll-like receptor 4 91.86% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.89% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.62% 92.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.74% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.31% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.40% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.33% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.46% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.78% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.52% 93.04%
CHEMBL226 P30542 Adenosine A1 receptor 82.35% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.73% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.67% 100.00%

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.
Taiwania cryptomerioides

Cross-Links

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PubChem 102438558
LOTUS LTS0043681
wikiData Q105227135