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2-[(17-Ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]oxane-3,4,5-triol

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 af011923-9080-4712-9c74-4998cb78ce1b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[(17-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H34O5/c1-3-15-5-9-20-19-7-4-14-12-16(30-24-23(28)22(27)21(26)13-29-24)6-8-17(14)18(19)10-11-25(15,20)2/h3,6,8,12,15,18-24,26-28H,1,4-5,7,9-11,13H2,2H3
InChI Key ZCSWAOOUEBJEKN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H34O5
Molecular Weight 414.50 g/mol
Exact Mass 414.24062418 g/mol
Topological Polar Surface Area (TPSA) 79.20 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 5
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 2-[(17-Ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8845 88.45%
Caco-2 - 0.7170 71.70%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6827 68.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9208 92.08%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8542 85.42%
BSEP inhibitior - 0.8045 80.45%
P-glycoprotein inhibitior - 0.6266 62.66%
P-glycoprotein substrate - 0.7100 71.00%
CYP3A4 substrate + 0.7574 75.74%
CYP2C9 substrate - 0.8063 80.63%
CYP2D6 substrate - 0.7873 78.73%
CYP3A4 inhibition - 0.8351 83.51%
CYP2C9 inhibition - 0.8491 84.91%
CYP2C19 inhibition - 0.6630 66.30%
CYP2D6 inhibition - 0.8973 89.73%
CYP1A2 inhibition - 0.6034 60.34%
CYP2C8 inhibition + 0.8342 83.42%
CYP inhibitory promiscuity - 0.9087 90.87%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5998 59.98%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9587 95.87%
Skin irritation - 0.6501 65.01%
Skin corrosion - 0.9277 92.77%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8524 85.24%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8466 84.66%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9573 95.73%
Acute Oral Toxicity (c) III 0.3673 36.73%
Estrogen receptor binding + 0.7409 74.09%
Androgen receptor binding + 0.6892 68.92%
Thyroid receptor binding - 0.4879 48.79%
Glucocorticoid receptor binding + 0.7439 74.39%
Aromatase binding + 0.6504 65.04%
PPAR gamma - 0.5643 56.43%
Honey bee toxicity - 0.6400 64.00%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9917 99.17%

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 99.26% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 98.32% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 96.48% 89.05%
CHEMBL242 Q92731 Estrogen receptor beta 95.66% 98.35%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.79% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.49% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.43% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.28% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.09% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.86% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.73% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.82% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.39% 92.94%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.24% 97.33%
CHEMBL1951 P21397 Monoamine oxidase A 86.96% 91.49%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 86.78% 83.57%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.71% 99.18%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.29% 91.07%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.28% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 84.58% 93.18%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.49% 91.03%
CHEMBL2581 P07339 Cathepsin D 83.73% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.71% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.35% 89.00%
CHEMBL3820 P35557 Hexokinase type IV 81.30% 91.96%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.78% 96.38%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.76% 95.78%

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 73836713
LOTUS LTS0094633
wikiData Q105371465