PlantaeDB Logo
Login Sign-up

Terpendole G

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 5ac6aa08-000e-4512-ab91-c92c75e0a617
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids
IUPAC Name (1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraene-10-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H37NO4/c1-25(2,32)23-14-21(31)28(15-30)20-10-9-16-13-18-17-7-5-6-8-19(17)29-24(18)27(16,4)26(20,3)12-11-22(28)33-23/h5-8,15-16,20-23,29,31-32H,9-14H2,1-4H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1
InChI Key BKWWGNDKMSPYIS-KYYKPQATSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H37NO4
Molecular Weight 451.60 g/mol
Exact Mass 451.27225866 g/mol
Topological Polar Surface Area (TPSA) 82.60 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.28
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

Top
(1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraene-10-carbaldehyde
(1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo(12.10.0.02,11.05,10.016,24.017,22)tetracosa-16(24),17,19,21-tetraene-10-carbaldehyde
RefChem:188029
SCHEMBL20869807
CHEBI:144401
C20586

2D Structure

Top
2D Structure of Terpendole G

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9867 98.67%
Caco-2 - 0.6222 62.22%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5598 55.98%
OATP2B1 inhibitior - 0.8622 86.22%
OATP1B1 inhibitior + 0.8256 82.56%
OATP1B3 inhibitior + 0.9163 91.63%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9848 98.48%
P-glycoprotein inhibitior - 0.4356 43.56%
P-glycoprotein substrate + 0.5461 54.61%
CYP3A4 substrate + 0.7020 70.20%
CYP2C9 substrate - 0.6064 60.64%
CYP2D6 substrate - 0.7036 70.36%
CYP3A4 inhibition - 0.8674 86.74%
CYP2C9 inhibition - 0.9446 94.46%
CYP2C19 inhibition - 0.9050 90.50%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition + 0.6585 65.85%
CYP2C8 inhibition + 0.7122 71.22%
CYP inhibitory promiscuity - 0.8805 88.05%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5597 55.97%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9707 97.07%
Skin irritation - 0.7358 73.58%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7763 77.63%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8309 83.09%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6496 64.96%
Acute Oral Toxicity (c) III 0.6153 61.53%
Estrogen receptor binding + 0.8989 89.89%
Androgen receptor binding + 0.6492 64.92%
Thyroid receptor binding + 0.6914 69.14%
Glucocorticoid receptor binding + 0.7874 78.74%
Aromatase binding + 0.7564 75.64%
PPAR gamma + 0.5602 56.02%
Honey bee toxicity - 0.7815 78.15%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9263 92.63%

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 99.22% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.07% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.42% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.38% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.75% 89.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.74% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.66% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.31% 93.99%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.01% 94.23%
CHEMBL2581 P07339 Cathepsin D 88.45% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.07% 97.25%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.99% 96.39%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.04% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.52% 95.89%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.96% 95.00%
CHEMBL5028 O14672 ADAM10 84.64% 97.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.33% 88.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.83% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.87% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.74% 99.23%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.37% 85.94%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.30% 95.71%
CHEMBL1937 Q92769 Histone deacetylase 2 80.14% 94.75%

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 10411534
LOTUS LTS0119833
wikiData Q76415617