PlantaeDB Logo
Login Sign-up

1,10,16,22-tetrahydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-17-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 507f228d-cad0-48d2-b255-2f1dfe63d3ac
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name 1,10,16,22-tetrahydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-17-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42O11/c1-14-9-20(37-4)30(36)25(39-14)40-18-12-28(34)7-5-17-22(26(28,2)11-19(18)41-30)23(32)24(33)27(3)16(6-8-29(17,27)35)15-10-21(31)38-13-15/h10,14,16-20,22-23,25,32,34-36H,5-9,11-13H2,1-4H3
InChI Key PWTGDHUGCKQUQD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H42O11
Molecular Weight 578.60 g/mol
Exact Mass 578.27271215 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP -0.40
Atomic LogP (AlogP) 0.74
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1,10,16,22-tetrahydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-17-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9759 97.59%
Caco-2 - 0.8000 80.00%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8454 84.54%
OATP2B1 inhibitior - 0.5841 58.41%
OATP1B1 inhibitior + 0.8690 86.90%
OATP1B3 inhibitior + 0.9726 97.26%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8364 83.64%
BSEP inhibitior + 0.7041 70.41%
P-glycoprotein inhibitior + 0.6544 65.44%
P-glycoprotein substrate + 0.7179 71.79%
CYP3A4 substrate + 0.7302 73.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9011 90.11%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9043 90.43%
CYP2C19 inhibition - 0.9471 94.71%
CYP2D6 inhibition - 0.9540 95.40%
CYP1A2 inhibition - 0.9087 90.87%
CYP2C8 inhibition + 0.6031 60.31%
CYP inhibitory promiscuity - 0.9394 93.94%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4628 46.28%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9306 93.06%
Skin irritation + 0.4943 49.43%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4327 43.27%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5033 50.33%
skin sensitisation - 0.9150 91.50%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5404 54.04%
Acute Oral Toxicity (c) I 0.8422 84.22%
Estrogen receptor binding + 0.8003 80.03%
Androgen receptor binding + 0.7831 78.31%
Thyroid receptor binding - 0.5664 56.64%
Glucocorticoid receptor binding + 0.6975 69.75%
Aromatase binding + 0.7546 75.46%
PPAR gamma + 0.5603 56.03%
Honey bee toxicity - 0.6360 63.60%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9692 96.92%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.77% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.83% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.17% 97.25%
CHEMBL301 P24941 Cyclin-dependent kinase 2 96.33% 91.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.78% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.92% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.55% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.37% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.12% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.28% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.25% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.23% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.78% 82.69%
CHEMBL1871 P10275 Androgen Receptor 88.79% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.78% 96.77%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.57% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.21% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.88% 92.94%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.83% 97.28%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.85% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.02% 99.23%
CHEMBL2581 P07339 Cathepsin D 80.90% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.71% 92.62%
CHEMBL4208 P20618 Proteasome component C5 80.25% 90.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.10% 94.80%
CHEMBL226 P30542 Adenosine A1 receptor 80.00% 95.93%

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.
Anodendron affine

Cross-Links

Top
PubChem 162860190
LOTUS LTS0256871
wikiData Q105215983