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(8S,9R,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(E,2R)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-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 cdaf5ab2-0f28-4df6-bc3b-8ceb80eda5e2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (8S,9R,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(E,2R)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H52O12/c1-16-17-8-9-22-32(4)13-19(37)29(35(7,45)23(38)10-11-31(2,3)44)33(32,5)14-24(39)34(22,6)18(17)12-20(25(16)40)46-30-28(43)27(42)26(41)21(15-36)47-30/h10-12,19,21-23,26-30,36-38,40-45H,8-9,13-15H2,1-7H3/b11-10+/t19-,21-,22+,23?,26-,27+,28-,29+,30-,32+,33-,34+,35+/m1/s1
InChI Key MATZMSBOEUIXMX-OIVSLDCNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52O12
Molecular Weight 664.80 g/mol
Exact Mass 664.34587709 g/mol
Topological Polar Surface Area (TPSA) 218.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.50
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (8S,9R,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(E,2R)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9109 91.09%
Caco-2 - 0.8416 84.16%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8012 80.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8384 83.84%
OATP1B3 inhibitior + 0.8371 83.71%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7792 77.92%
BSEP inhibitior + 0.7459 74.59%
P-glycoprotein inhibitior + 0.7225 72.25%
P-glycoprotein substrate + 0.5127 51.27%
CYP3A4 substrate + 0.7177 71.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8517 85.17%
CYP3A4 inhibition - 0.7573 75.73%
CYP2C9 inhibition - 0.8174 81.74%
CYP2C19 inhibition - 0.8255 82.55%
CYP2D6 inhibition - 0.9199 91.99%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.7102 71.02%
CYP inhibitory promiscuity - 0.8820 88.20%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7163 71.63%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9157 91.57%
Skin irritation - 0.6764 67.64%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6851 68.51%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6598 65.98%
skin sensitisation - 0.9087 90.87%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6912 69.12%
Acute Oral Toxicity (c) I 0.3832 38.32%
Estrogen receptor binding + 0.7563 75.63%
Androgen receptor binding + 0.7290 72.90%
Thyroid receptor binding + 0.5222 52.22%
Glucocorticoid receptor binding + 0.7765 77.65%
Aromatase binding + 0.7226 72.26%
PPAR gamma + 0.6845 68.45%
Honey bee toxicity - 0.6791 67.91%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9880 98.80%

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 99.76% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.76% 85.14%
CHEMBL220 P22303 Acetylcholinesterase 96.06% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.81% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.01% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.34% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.81% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.67% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.58% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.53% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.98% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.02% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.01% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.49% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.45% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.73% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.49% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.21% 99.17%
CHEMBL4581 P52732 Kinesin-like protein 1 85.92% 93.18%
CHEMBL3401 O75469 Pregnane X receptor 85.05% 94.73%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.11% 82.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.46% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.43% 93.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.40% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.09% 91.03%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.66% 98.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.21% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.10% 95.64%

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.
Cayaponia tayuya
Fevillea trilobata

Cross-Links

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PubChem 101641877
LOTUS LTS0204516
wikiData Q104402462