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3-[(3R,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

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 b6639617-58d3-4494-a4d0-5ff01aea26c3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 3-[(3R,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=CC(=O)OC6)C)C)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@]5([C@@H]4CCC3=C2)O)C6=CC(=O)OC6)C)C)O)O
InChI InChI=1S/C29H42O7/c1-16-26(32)23(30)14-25(35-16)36-19-6-9-27(2)18(13-19)4-5-22-21(27)7-10-28(3)20(8-11-29(22,28)33)17-12-24(31)34-15-17/h12-13,16,19-23,25-26,30,32-33H,4-11,14-15H2,1-3H3/t16-,19-,20-,21+,22-,23-,25+,26-,27+,28-,29-/m1/s1
InChI Key YZECCSRQFFQASP-LJISIWGSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H42O7
Molecular Weight 502.60 g/mol
Exact Mass 502.29305367 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 3.41
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(3R,8R,9S,10R,13R,14R,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9718 97.18%
Caco-2 - 0.7752 77.52%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8810 88.10%
OATP2B1 inhibitior - 0.7200 72.00%
OATP1B1 inhibitior + 0.9138 91.38%
OATP1B3 inhibitior + 0.9505 95.05%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7029 70.29%
P-glycoprotein inhibitior - 0.4400 44.00%
P-glycoprotein substrate + 0.7253 72.53%
CYP3A4 substrate + 0.6978 69.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9026 90.26%
CYP3A4 inhibition - 0.8978 89.78%
CYP2C9 inhibition - 0.9059 90.59%
CYP2C19 inhibition - 0.9365 93.65%
CYP2D6 inhibition - 0.9382 93.82%
CYP1A2 inhibition - 0.8934 89.34%
CYP2C8 inhibition - 0.6591 65.91%
CYP inhibitory promiscuity - 0.9397 93.97%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4715 47.15%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9533 95.33%
Skin irritation + 0.5846 58.46%
Skin corrosion - 0.9379 93.79%
Ames mutagenesis - 0.7124 71.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7640 76.40%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6926 69.26%
skin sensitisation - 0.9102 91.02%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8216 82.16%
Acute Oral Toxicity (c) I 0.7295 72.95%
Estrogen receptor binding + 0.7849 78.49%
Androgen receptor binding + 0.8156 81.56%
Thyroid receptor binding - 0.5478 54.78%
Glucocorticoid receptor binding + 0.7781 77.81%
Aromatase binding + 0.6975 69.75%
PPAR gamma - 0.5610 56.10%
Honey bee toxicity - 0.6916 69.16%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9819 98.19%

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
CHEMBL1994 P08235 Mineralocorticoid receptor 96.74% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.37% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.85% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.74% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.54% 86.33%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 94.31% 81.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.22% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.18% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.46% 95.56%
CHEMBL1871 P10275 Androgen Receptor 90.43% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.79% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.19% 94.45%
CHEMBL2581 P07339 Cathepsin D 87.75% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.48% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.33% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 86.25% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.77% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.10% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.01% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.41% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.42% 94.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.01% 91.38%
CHEMBL5255 O00206 Toll-like receptor 4 82.34% 92.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.94% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.93% 96.38%

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.
Corchorus trilocularis

Cross-Links

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PubChem 162961650
LOTUS LTS0026361
wikiData Q105369162