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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]-12,15,16,17-tetrahydro-8H-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 6567e97b-f654-4d2c-9ef2-6c98b91faade
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]-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H50O12/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/h8-12,19,21-23,26-30,36-38,40-45H,13-15H2,1-7H3/b11-10+/t19-,21-,22+,23?,26-,27+,28-,29+,30-,32+,33-,34+,35+/m1/s1
InChI Key QQSPBRWQTFVPRX-OIVSLDCNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H50O12
Molecular Weight 662.80 g/mol
Exact Mass 662.33022703 g/mol
Topological Polar Surface Area (TPSA) 218.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.59
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]-12,15,16,17-tetrahydro-8H-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 + 0.9204 92.04%
Caco-2 - 0.8418 84.18%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7279 72.79%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.8079 80.79%
OATP1B3 inhibitior + 0.8893 88.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8750 87.50%
P-glycoprotein inhibitior + 0.7143 71.43%
P-glycoprotein substrate + 0.5753 57.53%
CYP3A4 substrate + 0.7146 71.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8600 86.00%
CYP3A4 inhibition - 0.7617 76.17%
CYP2C9 inhibition - 0.8475 84.75%
CYP2C19 inhibition - 0.8259 82.59%
CYP2D6 inhibition - 0.9145 91.45%
CYP1A2 inhibition + 0.5645 56.45%
CYP2C8 inhibition + 0.6824 68.24%
CYP inhibitory promiscuity - 0.8629 86.29%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6916 69.16%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9100 91.00%
Skin irritation - 0.7226 72.26%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7017 70.17%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6450 64.50%
skin sensitisation - 0.8797 87.97%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7468 74.68%
Acute Oral Toxicity (c) III 0.3813 38.13%
Estrogen receptor binding + 0.7650 76.50%
Androgen receptor binding + 0.7253 72.53%
Thyroid receptor binding + 0.5809 58.09%
Glucocorticoid receptor binding + 0.7674 76.74%
Aromatase binding + 0.6948 69.48%
PPAR gamma + 0.7011 70.11%
Honey bee toxicity - 0.6330 63.30%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9920 99.20%

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 99.77% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.71% 85.14%
CHEMBL220 P22303 Acetylcholinesterase 97.12% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.88% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.09% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.66% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.91% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.64% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.22% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.16% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 91.15% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.63% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.44% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.77% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.62% 91.07%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.48% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.38% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.54% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.23% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.10% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.87% 99.17%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.58% 83.57%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.17% 82.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.97% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.52% 95.58%

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 10484514
LOTUS LTS0218489
wikiData Q105226028