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[(1S,3R,6R,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-7,11-dimethyl-9-[(2S)-2-methylbutanoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-8-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 17bf4597-099e-464f-abd5-fcf67e2ab240
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(1S,3R,6R,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-7,11-dimethyl-9-[(2S)-2-methylbutanoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-8-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H68O14/c1-10-24(2)41(51)58-38-39-44(6)19-17-30(57-33-23-32(53-8)36(27(5)55-33)59-43-35(50)37(54-9)34(49)26(4)56-43)22-29(44)16-20-46(39)47(61-46)21-18-31(25(3)48)45(47,7)40(38)60-42(52)28-14-12-11-13-15-28/h11-15,24,26-27,29-40,43,49-50H,10,16-23H2,1-9H3/t24-,26+,27+,29-,30-,31-,32+,33-,34+,35+,36+,37+,38-,39+,40+,43-,44-,45-,46-,47+/m0/s1
InChI Key ZJAGLJQBUBRVHX-XPJIWNPSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H68O14
Molecular Weight 857.00 g/mol
Exact Mass 856.46090684 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.31
H-Bond Acceptor 14
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R,6R,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-7,11-dimethyl-9-[(2S)-2-methylbutanoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-8-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 + 0.8820 88.20%
Caco-2 - 0.8646 86.46%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5940 59.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8261 82.61%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9803 98.03%
P-glycoprotein inhibitior + 0.7724 77.24%
P-glycoprotein substrate + 0.7504 75.04%
CYP3A4 substrate + 0.7391 73.91%
CYP2C9 substrate - 0.8141 81.41%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.7167 71.67%
CYP2C9 inhibition - 0.8714 87.14%
CYP2C19 inhibition - 0.8621 86.21%
CYP2D6 inhibition - 0.9341 93.41%
CYP1A2 inhibition - 0.8424 84.24%
CYP2C8 inhibition + 0.7364 73.64%
CYP inhibitory promiscuity - 0.9122 91.22%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6881 68.81%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9085 90.85%
Skin irritation - 0.6973 69.73%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7225 72.25%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8785 87.85%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7697 76.97%
Acute Oral Toxicity (c) I 0.3172 31.72%
Estrogen receptor binding + 0.7987 79.87%
Androgen receptor binding + 0.7459 74.59%
Thyroid receptor binding + 0.5565 55.65%
Glucocorticoid receptor binding + 0.7581 75.81%
Aromatase binding + 0.6424 64.24%
PPAR gamma + 0.7865 78.65%
Honey bee toxicity - 0.6776 67.76%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5345 53.45%
Fish aquatic toxicity + 0.9677 96.77%

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
CHEMBL2581 P07339 Cathepsin D 97.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.82% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.64% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.64% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 94.33% 90.17%
CHEMBL5028 O14672 ADAM10 90.25% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.79% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.35% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.84% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.65% 97.25%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.33% 94.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.18% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.17% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.84% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 86.57% 91.19%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.18% 89.44%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.04% 96.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.64% 95.17%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 85.17% 91.65%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.84% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.77% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.56% 95.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.42% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.41% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.14% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.24% 83.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.05% 95.71%

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 162863470
LOTUS LTS0119606
wikiData Q105377728