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[(1S)-1-hydroxy-1-[(3S,8S,9R,10S,13R,14S,15R,17S)-8,14,15-trihydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 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 600716d2-0f9b-4c27-8106-be40c2d9eeb5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(1S)-1-hydroxy-1-[(3S,8S,9R,10S,13R,14S,15R,17S)-8,14,15-trihydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62O16/c1-20-32(56-35-30(46)29(45)28(44)24(19-42)55-35)33(52-5)31(47)36(53-20)54-23-12-14-37(2)22(17-23)11-16-40(50)25(37)13-15-38(3)26(18-27(43)41(38,40)51)39(4,49)57-34(48)21-9-7-6-8-10-21/h6-10,20,22-33,35-36,42-47,49-51H,11-19H2,1-5H3/t20-,22?,23+,24-,25-,26+,27-,28-,29+,30-,31-,32+,33-,35+,36+,37+,38-,39+,40+,41-/m1/s1
InChI Key MTIPPYDEZIXNQH-UGWWIFQTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62O16
Molecular Weight 810.90 g/mol
Exact Mass 810.40378589 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.10
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S)-1-hydroxy-1-[(3S,8S,9R,10S,13R,14S,15R,17S)-8,14,15-trihydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6569 65.69%
Caco-2 - 0.8761 87.61%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6916 69.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8370 83.70%
OATP1B3 inhibitior + 0.8816 88.16%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7420 74.20%
P-glycoprotein inhibitior + 0.7306 73.06%
P-glycoprotein substrate + 0.5954 59.54%
CYP3A4 substrate + 0.7305 73.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8624 86.24%
CYP3A4 inhibition - 0.8707 87.07%
CYP2C9 inhibition - 0.9072 90.72%
CYP2C19 inhibition - 0.9222 92.22%
CYP2D6 inhibition - 0.9546 95.46%
CYP1A2 inhibition - 0.8817 88.17%
CYP2C8 inhibition + 0.7271 72.71%
CYP inhibitory promiscuity - 0.9650 96.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7008 70.08%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9097 90.97%
Skin irritation - 0.6550 65.50%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7844 78.44%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5548 55.48%
skin sensitisation - 0.9379 93.79%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8874 88.74%
Acute Oral Toxicity (c) I 0.4028 40.28%
Estrogen receptor binding + 0.8025 80.25%
Androgen receptor binding + 0.7421 74.21%
Thyroid receptor binding + 0.5231 52.31%
Glucocorticoid receptor binding + 0.6956 69.56%
Aromatase binding + 0.6213 62.13%
PPAR gamma + 0.7653 76.53%
Honey bee toxicity - 0.6976 69.76%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8556 85.56%

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 97.44% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.51% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.43% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.26% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.42% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.50% 97.25%
CHEMBL5028 O14672 ADAM10 90.18% 97.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.99% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.07% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.38% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.51% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.42% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.10% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.47% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.90% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.59% 100.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.06% 89.44%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102019164
LOTUS LTS0215117
wikiData Q105171728