PlantaeDB Logo
Login Sign-up

(5R,7R,10S,13S,14R,17R)-7-ethoxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

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 94b99d43-98d8-4bfb-9b0e-b6071f218ae2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (5R,7R,10S,13S,14R,17R)-7-ethoxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H54O5/c1-9-37-23-18-24-28(3,4)25(34)14-15-29(24,5)22-13-16-30(6)21(12-17-31(30,7)27(22)23)20(2)10-11-26(35)32(8,36)19-33/h20-21,23-24,26,33,35-36H,9-19H2,1-8H3/t20-,21-,23-,24+,26-,29-,30+,31+,32+/m1/s1
InChI Key NBPAZLNDCXUMSM-OTHIEENFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H54O5
Molecular Weight 518.80 g/mol
Exact Mass 518.39712482 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 5.84
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (5R,7R,10S,13S,14R,17R)-7-ethoxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9845 98.45%
Caco-2 - 0.5996 59.96%
Blood Brain Barrier + 0.7106 71.06%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7795 77.95%
OATP2B1 inhibitior - 0.5677 56.77%
OATP1B1 inhibitior + 0.8224 82.24%
OATP1B3 inhibitior + 0.8656 86.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7162 71.62%
BSEP inhibitior + 0.8157 81.57%
P-glycoprotein inhibitior - 0.4813 48.13%
P-glycoprotein substrate - 0.5052 50.52%
CYP3A4 substrate + 0.6993 69.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8326 83.26%
CYP3A4 inhibition - 0.9075 90.75%
CYP2C9 inhibition - 0.7690 76.90%
CYP2C19 inhibition - 0.8517 85.17%
CYP2D6 inhibition - 0.9147 91.47%
CYP1A2 inhibition - 0.9033 90.33%
CYP2C8 inhibition + 0.6291 62.91%
CYP inhibitory promiscuity - 0.8718 87.18%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6987 69.87%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9377 93.77%
Skin irritation - 0.5382 53.82%
Skin corrosion - 0.9524 95.24%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7279 72.79%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6348 63.48%
skin sensitisation - 0.8883 88.83%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6915 69.15%
Acute Oral Toxicity (c) III 0.6731 67.31%
Estrogen receptor binding + 0.6247 62.47%
Androgen receptor binding + 0.7360 73.60%
Thyroid receptor binding + 0.6002 60.02%
Glucocorticoid receptor binding + 0.7462 74.62%
Aromatase binding + 0.6387 63.87%
PPAR gamma + 0.6026 60.26%
Honey bee toxicity - 0.6709 67.09%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9835 98.35%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.03% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.15% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.86% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.46% 97.09%
CHEMBL1907 P15144 Aminopeptidase N 91.88% 93.31%
CHEMBL2996 Q05655 Protein kinase C delta 90.90% 97.79%
CHEMBL4040 P28482 MAP kinase ERK2 90.73% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.63% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.45% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.01% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.78% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.66% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 84.98% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.12% 96.90%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.08% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.66% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.56% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.35% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.90% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.83% 94.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.22% 86.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.99% 98.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.98% 82.69%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.65% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.56% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.45% 99.23%

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 163021058
LOTUS LTS0133423
wikiData Q105176898