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2-(hydroxymethyl)-6-[[16-[1-hydroxy-1-(5-methylpiperidin-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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 3a35b05b-db24-47a9-8056-f31c32d4d609
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-(hydroxymethyl)-6-[[16-[1-hydroxy-1-(5-methylpiperidin-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical) CC1CCC(NC1)C(C)(C2CC3C4CC=C5CC(CCC5(C4CCC3(C2)C)C)OC6C(C(C(C(O6)CO)O)O)O)O
SMILES (Isomeric) CC1CCC(NC1)C(C)(C2CC3C4CC=C5CC(CCC5(C4CCC3(C2)C)C)OC6C(C(C(C(O6)CO)O)O)O)O
InChI InChI=1S/C33H55NO7/c1-18-5-8-26(34-16-18)33(4,39)20-14-24-22-7-6-19-13-21(40-30-29(38)28(37)27(36)25(17-35)41-30)9-12-32(19,3)23(22)10-11-31(24,2)15-20/h6,18,20-30,34-39H,5,7-17H2,1-4H3
InChI Key AJDNKYHCQSZPAO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H55NO7
Molecular Weight 577.80 g/mol
Exact Mass 577.39785309 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.89
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(hydroxymethyl)-6-[[16-[1-hydroxy-1-(5-methylpiperidin-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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 + 0.6113 61.13%
Caco-2 - 0.8572 85.72%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.4959 49.59%
OATP2B1 inhibitior - 0.5733 57.33%
OATP1B1 inhibitior + 0.8717 87.17%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.8339 83.39%
P-glycoprotein inhibitior + 0.6164 61.64%
P-glycoprotein substrate + 0.5369 53.69%
CYP3A4 substrate + 0.7251 72.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7921 79.21%
CYP3A4 inhibition - 0.9748 97.48%
CYP2C9 inhibition - 0.9280 92.80%
CYP2C19 inhibition - 0.9066 90.66%
CYP2D6 inhibition - 0.9170 91.70%
CYP1A2 inhibition - 0.9293 92.93%
CYP2C8 inhibition + 0.7636 76.36%
CYP inhibitory promiscuity - 0.9129 91.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5060 50.60%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9415 94.15%
Skin irritation - 0.6624 66.24%
Skin corrosion - 0.9237 92.37%
Ames mutagenesis - 0.8470 84.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8067 80.67%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.7353 73.53%
skin sensitisation - 0.8498 84.98%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6452 64.52%
Acute Oral Toxicity (c) III 0.6713 67.13%
Estrogen receptor binding + 0.6850 68.50%
Androgen receptor binding + 0.6860 68.60%
Thyroid receptor binding - 0.5612 56.12%
Glucocorticoid receptor binding + 0.6052 60.52%
Aromatase binding + 0.6338 63.38%
PPAR gamma + 0.5942 59.42%
Honey bee toxicity - 0.7133 71.33%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5199 51.99%
Fish aquatic toxicity - 0.3775 37.75%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.92% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.86% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.95% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.10% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 95.71% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 94.24% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 94.17% 94.75%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.73% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.49% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.07% 92.94%
CHEMBL2581 P07339 Cathepsin D 90.01% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 88.18% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.75% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.57% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.34% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.53% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.09% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.53% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.37% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.60% 94.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.56% 94.23%
CHEMBL1871 P10275 Androgen Receptor 81.34% 96.43%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.33% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.25% 92.88%
CHEMBL4581 P52732 Kinesin-like protein 1 81.18% 93.18%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.77% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.21% 90.08%

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.
Veratrum taliense

Cross-Links

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PubChem 162926536
LOTUS LTS0230916
wikiData Q104913109