PlantaeDB Logo
Login Sign-up

(1R,2S,3S,5R,6R,9R,10R,12S,16R,18S,19R,21R,23S,25R)-3,9,18,19-tetrahydroxy-1,5,21-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-4-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 6961dbcc-7b6d-4270-b16b-8e8101bc4718
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (1R,2S,3S,5R,6R,9R,10R,12S,16R,18S,19R,21R,23S,25R)-3,9,18,19-tetrahydroxy-1,5,21-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H36O11/c1-12-6-18(30)29(35)24(37-12)38-17-10-25(2)14(8-16(17)39-29)9-19-28(40-19)22(25)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7-8,12,15-19,21-22,24,30,32,34-35H,4-6,9-11H2,1-3H3/t12-,15-,16-,17-,18-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1
InChI Key YMUVTEIUZVVDLF-KANULVJRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H36O11
Molecular Weight 560.60 g/mol
Exact Mass 560.22576196 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP -1.50
Atomic LogP (AlogP) 0.02
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,2S,3S,5R,6R,9R,10R,12S,16R,18S,19R,21R,23S,25R)-3,9,18,19-tetrahydroxy-1,5,21-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,22,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-4-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9638 96.38%
Caco-2 - 0.8251 82.51%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8362 83.62%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8399 83.99%
OATP1B3 inhibitior + 0.9664 96.64%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9262 92.62%
P-glycoprotein inhibitior + 0.6151 61.51%
P-glycoprotein substrate + 0.7719 77.19%
CYP3A4 substrate + 0.7195 71.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8909 89.09%
CYP3A4 inhibition - 0.7211 72.11%
CYP2C9 inhibition - 0.8252 82.52%
CYP2C19 inhibition - 0.8943 89.43%
CYP2D6 inhibition - 0.9413 94.13%
CYP1A2 inhibition - 0.8584 85.84%
CYP2C8 inhibition + 0.5771 57.71%
CYP inhibitory promiscuity - 0.9739 97.39%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4458 44.58%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9300 93.00%
Skin irritation + 0.5163 51.63%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4525 45.25%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5585 55.85%
skin sensitisation - 0.8811 88.11%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.7428 74.28%
Acute Oral Toxicity (c) I 0.6215 62.15%
Estrogen receptor binding + 0.7290 72.90%
Androgen receptor binding + 0.7614 76.14%
Thyroid receptor binding - 0.5186 51.86%
Glucocorticoid receptor binding + 0.7481 74.81%
Aromatase binding + 0.7083 70.83%
PPAR gamma + 0.5999 59.99%
Honey bee toxicity - 0.7227 72.27%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9868 98.68%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.21% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.80% 100.00%
CHEMBL2581 P07339 Cathepsin D 92.18% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.43% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.87% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.61% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.52% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 88.46% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.29% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.83% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.63% 97.25%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 87.49% 86.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.33% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.46% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.21% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.64% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.36% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.34% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.65% 94.80%
CHEMBL1902 P62942 FK506-binding protein 1A 81.70% 97.05%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.36% 91.38%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.24% 97.28%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.54% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.31% 97.33%

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 101634642
LOTUS LTS0078244
wikiData Q104401844