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[15-Acetyl-5-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-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 397c5487-7f04-4dbd-9c5c-e4bf977f02b5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [15-acetyl-5-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC9C6(C5)O9)O)O)C(=O)C)C)OC(=O)C1=CC=CC=C1)C)C)C)C)O)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC9C6(C5)O9)O)O)C(=O)C)C)OC(=O)C1=CC=CC=C1)C)C)C)C)O)OC)O
InChI InChI=1S/C56H84O20/c1-27(57)34-18-20-56(62)53(34,7)39(72-50(60)32-15-13-12-14-16-32)24-38-52(6)19-17-33(25-55(52)40(76-55)26-54(38,56)61)71-41-21-35(63-8)46(29(3)67-41)73-42-22-36(64-9)47(30(4)68-42)74-43-23-37(65-10)48(31(5)69-43)75-51-45(59)49(66-11)44(58)28(2)70-51/h12-16,28-31,33-49,51,58-59,61-62H,17-26H2,1-11H3
InChI Key BSJZKLFQEFWIBW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H84O20
Molecular Weight 1077.30 g/mol
Exact Mass 1076.55559506 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.90
H-Bond Acceptor 20
H-Bond Donor 4
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [15-Acetyl-5-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-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 + 0.7274 72.74%
Caco-2 - 0.8642 86.42%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5612 56.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8435 84.35%
OATP1B3 inhibitior + 0.8905 89.05%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8071 80.71%
BSEP inhibitior + 0.9451 94.51%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate + 0.7808 78.08%
CYP3A4 substrate + 0.7390 73.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8770 87.70%
CYP3A4 inhibition - 0.6150 61.50%
CYP2C9 inhibition - 0.8439 84.39%
CYP2C19 inhibition - 0.8414 84.14%
CYP2D6 inhibition - 0.9350 93.50%
CYP1A2 inhibition - 0.7867 78.67%
CYP2C8 inhibition + 0.7376 73.76%
CYP inhibitory promiscuity - 0.9839 98.39%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6491 64.91%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.6478 64.78%
Skin corrosion - 0.9128 91.28%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7756 77.56%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8850 88.50%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8065 80.65%
Acute Oral Toxicity (c) II 0.3396 33.96%
Estrogen receptor binding + 0.7900 79.00%
Androgen receptor binding + 0.7559 75.59%
Thyroid receptor binding + 0.6565 65.65%
Glucocorticoid receptor binding + 0.8026 80.26%
Aromatase binding + 0.6524 65.24%
PPAR gamma + 0.8349 83.49%
Honey bee toxicity - 0.6810 68.10%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5745 57.45%
Fish aquatic toxicity + 0.9487 94.87%

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 97.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 96.43% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.33% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.95% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.05% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.48% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.06% 99.23%
CHEMBL5028 O14672 ADAM10 89.76% 97.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.50% 83.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.00% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 88.77% 92.98%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.37% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.84% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.28% 94.08%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.23% 94.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.03% 96.00%
CHEMBL4208 P20618 Proteasome component C5 83.91% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.68% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.23% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.31% 97.09%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.01% 89.44%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.98% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.06% 94.00%

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.
Araujia sericifera

Cross-Links

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PubChem 85373218
LOTUS LTS0130057
wikiData Q104945273