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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]-6-methyloxane-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 a16a7e05-60cb-463c-a6c7-b87bada38eef
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]-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H36O5/c1-4-16-6-10-21-20-8-5-15-13-17(7-9-18(15)19(20)11-12-26(16,21)3)31-25-24(29)23(28)22(27)14(2)30-25/h4,7,9,13-14,16,19-25,27-29H,1,5-6,8,10-12H2,2-3H3
InChI Key DIHZVXVKAFEJPN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H36O5
Molecular Weight 428.60 g/mol
Exact Mass 428.25627424 g/mol
Topological Polar Surface Area (TPSA) 79.20 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.55
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]-6-methyloxane-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 + 0.8925 89.25%
Caco-2 - 0.7080 70.80%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5085 50.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9187 91.87%
OATP1B3 inhibitior + 0.9220 92.20%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8318 83.18%
P-glycoprotein inhibitior - 0.6381 63.81%
P-glycoprotein substrate - 0.7705 77.05%
CYP3A4 substrate + 0.7419 74.19%
CYP2C9 substrate - 0.8063 80.63%
CYP2D6 substrate - 0.7873 78.73%
CYP3A4 inhibition - 0.7574 75.74%
CYP2C9 inhibition - 0.8638 86.38%
CYP2C19 inhibition - 0.7189 71.89%
CYP2D6 inhibition - 0.8879 88.79%
CYP1A2 inhibition + 0.5410 54.10%
CYP2C8 inhibition + 0.8284 82.84%
CYP inhibitory promiscuity - 0.7408 74.08%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6550 65.50%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9698 96.98%
Skin irritation - 0.6414 64.14%
Skin corrosion - 0.8976 89.76%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8708 87.08%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.7695 76.95%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9184 91.84%
Acute Oral Toxicity (c) III 0.4304 43.04%
Estrogen receptor binding + 0.6492 64.92%
Androgen receptor binding + 0.6676 66.76%
Thyroid receptor binding + 0.5189 51.89%
Glucocorticoid receptor binding + 0.7295 72.95%
Aromatase binding + 0.6779 67.79%
PPAR gamma - 0.5734 57.34%
Honey bee toxicity - 0.7090 70.90%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.28% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 98.35% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 97.47% 89.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.28% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.25% 95.89%
CHEMBL242 Q92731 Estrogen receptor beta 95.10% 98.35%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.75% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.47% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 93.42% 91.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.75% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.73% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.87% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.23% 92.94%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.18% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.06% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.95% 93.40%
CHEMBL2581 P07339 Cathepsin D 87.12% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.06% 94.45%
CHEMBL240 Q12809 HERG 86.96% 89.76%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.93% 99.18%
CHEMBL3401 O75469 Pregnane X receptor 84.47% 94.73%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.46% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.31% 91.07%
CHEMBL4530 P00488 Coagulation factor XIII 82.51% 96.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.38% 91.03%
CHEMBL4581 P52732 Kinesin-like protein 1 81.58% 93.18%
CHEMBL3820 P35557 Hexokinase type IV 81.46% 91.96%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.34% 90.71%

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 73836714
LOTUS LTS0207938
wikiData Q104981390