PlantaeDB Logo
Login Sign-up

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]acetamide

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 2241bfa1-5f41-4be6-bf57-57e1634828e1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H57NO8/c1-19(17-37)7-6-8-20(2)24-9-10-25-29-26(12-14-35(24,25)5)34(4)13-11-23(40)15-22(34)16-27(29)43-33-30(36-21(3)39)32(42)31(41)28(18-38)44-33/h15,19-20,24-33,37-38,41-42H,6-14,16-18H2,1-5H3,(H,36,39)
InChI Key QNHDDIVDUQBTLD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H57NO8
Molecular Weight 619.80 g/mol
Exact Mass 619.40841778 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.51
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]acetamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4859 48.59%
Caco-2 - 0.8578 85.78%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6608 66.08%
OATP2B1 inhibitior - 0.5634 56.34%
OATP1B1 inhibitior + 0.7951 79.51%
OATP1B3 inhibitior + 0.9135 91.35%
MATE1 inhibitior - 0.9312 93.12%
OCT2 inhibitior - 0.8026 80.26%
BSEP inhibitior + 0.8457 84.57%
P-glycoprotein inhibitior + 0.6655 66.55%
P-glycoprotein substrate + 0.6811 68.11%
CYP3A4 substrate + 0.7581 75.81%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8879 88.79%
CYP3A4 inhibition - 0.9225 92.25%
CYP2C9 inhibition - 0.8841 88.41%
CYP2C19 inhibition - 0.8686 86.86%
CYP2D6 inhibition - 0.9376 93.76%
CYP1A2 inhibition - 0.8686 86.86%
CYP2C8 inhibition + 0.5356 53.56%
CYP inhibitory promiscuity - 0.7601 76.01%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5609 56.09%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9367 93.67%
Skin irritation - 0.7028 70.28%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7569 75.69%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.6775 67.75%
skin sensitisation - 0.8737 87.37%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7475 74.75%
Acute Oral Toxicity (c) III 0.6464 64.64%
Estrogen receptor binding + 0.7005 70.05%
Androgen receptor binding + 0.7518 75.18%
Thyroid receptor binding - 0.6073 60.73%
Glucocorticoid receptor binding + 0.6682 66.82%
Aromatase binding + 0.6860 68.60%
PPAR gamma + 0.6551 65.51%
Honey bee toxicity - 0.7431 74.31%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9372 93.72%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.25% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.26% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.06% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 95.95% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.47% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.73% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.17% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.48% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.57% 97.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.98% 93.04%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.59% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.97% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.50% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.23% 99.17%
CHEMBL1871 P10275 Androgen Receptor 86.41% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.00% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.48% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.24% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.86% 97.09%
CHEMBL5028 O14672 ADAM10 84.74% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.09% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.39% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.89% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 81.38% 92.50%
CHEMBL255 P29275 Adenosine A2b receptor 81.20% 98.59%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.99% 91.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.58% 93.00%
CHEMBL237 P41145 Kappa opioid receptor 80.43% 98.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.26% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.02% 90.08%

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.
There are no matching plants.

Cross-Links

Top
PubChem 53463247
LOTUS LTS0111247
wikiData Q105224466