PlantaeDB Logo
Login Sign-up

[(2R,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl] benzoate

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 f205c860-1d31-4d5c-a96f-fa26b4de4c12
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name [(2R,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H48O9/c1-29(2,39)14-13-27(43-28(38)20-9-7-6-8-10-20)32(5,40)25-12-16-33(41)22-17-26(37)34(42)19-24(36)23(35)18-31(34,4)21(22)11-15-30(25,33)3/h6-10,17,21,23-25,27,35-36,39-42H,11-16,18-19H2,1-5H3/t21-,23-,24+,25-,27+,30+,31+,32+,33+,34+/m0/s1
InChI Key ZRQVNQPGHJLWEU-LZOSQMLVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H48O9
Molecular Weight 600.70 g/mol
Exact Mass 600.32983310 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.83
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2R,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl] benzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9793 97.93%
Caco-2 - 0.8088 80.88%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8285 82.85%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.8923 89.23%
OATP1B3 inhibitior - 0.3704 37.04%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8532 85.32%
BSEP inhibitior + 0.9544 95.44%
P-glycoprotein inhibitior + 0.6930 69.30%
P-glycoprotein substrate + 0.5517 55.17%
CYP3A4 substrate + 0.7029 70.29%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8964 89.64%
CYP3A4 inhibition - 0.6732 67.32%
CYP2C9 inhibition - 0.6746 67.46%
CYP2C19 inhibition - 0.7099 70.99%
CYP2D6 inhibition - 0.9338 93.38%
CYP1A2 inhibition - 0.7776 77.76%
CYP2C8 inhibition + 0.6684 66.84%
CYP inhibitory promiscuity - 0.8712 87.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6945 69.45%
Eye corrosion - 0.9941 99.41%
Eye irritation - 0.9280 92.80%
Skin irritation + 0.5598 55.98%
Skin corrosion - 0.9427 94.27%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8152 81.52%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5632 56.32%
skin sensitisation - 0.8377 83.77%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7536 75.36%
Acute Oral Toxicity (c) I 0.5174 51.74%
Estrogen receptor binding + 0.7572 75.72%
Androgen receptor binding + 0.7640 76.40%
Thyroid receptor binding + 0.5810 58.10%
Glucocorticoid receptor binding + 0.7767 77.67%
Aromatase binding + 0.6903 69.03%
PPAR gamma + 0.6223 62.23%
Honey bee toxicity - 0.8272 82.72%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.39% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.86% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.29% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.24% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.00% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.46% 86.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.33% 85.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.25% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.21% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.19% 96.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.10% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.78% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.56% 97.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.62% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.38% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.81% 85.14%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.13% 85.94%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.73% 93.99%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.51% 83.00%
CHEMBL5028 O14672 ADAM10 83.41% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.07% 93.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.01% 96.61%

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 15341772
LOTUS LTS0063984
wikiData Q105382176