PlantaeDB Logo
Login Sign-up

2-[[10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)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

Top
Internal ID 961f969f-1ca2-46dd-b3c6-4afd654fe2b5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[[10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CCC(=NC1)C(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C
SMILES (Isomeric) CC1CCC(=NC1)C(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C
InChI InChI=1S/C33H53NO6/c1-18-5-10-26(34-16-18)19(2)23-8-9-24-22-7-6-20-15-21(11-13-32(20,3)25(22)12-14-33(23,24)4)39-31-30(38)29(37)28(36)27(17-35)40-31/h6,18-19,21-25,27-31,35-38H,5,7-17H2,1-4H3
InChI Key SXWWLSYGHPJWBN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H53NO6
Molecular Weight 559.80 g/mol
Exact Mass 559.38728841 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.26
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[[10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5886 58.86%
Caco-2 - 0.8311 83.11%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5945 59.45%
OATP2B1 inhibitior - 0.7185 71.85%
OATP1B1 inhibitior + 0.8970 89.70%
OATP1B3 inhibitior + 0.9067 90.67%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior - 0.7699 76.99%
P-glycoprotein inhibitior + 0.6146 61.46%
P-glycoprotein substrate - 0.5145 51.45%
CYP3A4 substrate + 0.7320 73.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8565 85.65%
CYP3A4 inhibition - 0.9693 96.93%
CYP2C9 inhibition - 0.8894 88.94%
CYP2C19 inhibition - 0.8851 88.51%
CYP2D6 inhibition - 0.9229 92.29%
CYP1A2 inhibition - 0.8784 87.84%
CYP2C8 inhibition + 0.6364 63.64%
CYP inhibitory promiscuity - 0.9052 90.52%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5297 52.97%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9418 94.18%
Skin irritation - 0.6830 68.30%
Skin corrosion - 0.9231 92.31%
Ames mutagenesis - 0.8814 88.14%
Human Ether-a-go-go-Related Gene inhibition + 0.7518 75.18%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.7908 79.08%
skin sensitisation - 0.8461 84.61%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.9260 92.60%
Acute Oral Toxicity (c) III 0.6910 69.10%
Estrogen receptor binding + 0.7070 70.70%
Androgen receptor binding + 0.7446 74.46%
Thyroid receptor binding - 0.5986 59.86%
Glucocorticoid receptor binding + 0.5707 57.07%
Aromatase binding + 0.5586 55.86%
PPAR gamma + 0.5353 53.53%
Honey bee toxicity - 0.7450 74.50%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7678 76.78%

Targets

Top

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.81% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.54% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.85% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.72% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.59% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.30% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.23% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.03% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.93% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 90.13% 98.10%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.28% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.85% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.64% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.46% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.49% 97.09%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.56% 98.46%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.57% 100.00%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 81.03% 96.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.50% 99.17%
CHEMBL5028 O14672 ADAM10 80.48% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.09% 92.62%

Plants that contains it

Top
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.
Anticlea sibirica
Veratrum maackii

Cross-Links

Top
PubChem 14488686
LOTUS LTS0179437
wikiData Q105263385