PlantaeDB Logo
Login Sign-up

[(1S,3R,15S,18S,19R,20R,21S,22S,24R,25R,26S)-20,22,25-triacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate

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 af48e1d8-5e9a-497c-94f9-ef5d1c0d6eb3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [(1S,3R,15S,18S,19R,20R,21S,22S,24R,25R,26S)-20,22,25-triacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H41NO17/c1-15(36)46-14-33-26(49-17(3)38)22(40)21-24(48-16(2)37)34(33)32(7,45)25(23(41)27(33)50-18(4)39)51-29(43)30(5,44)11-10-20-19(9-8-12-35-20)28(42)47-13-31(21,6)52-34/h8-9,12,21,23-27,41,44-45H,10-11,13-14H2,1-7H3/t21-,23+,24-,25+,26-,27+,30+,31+,32+,33-,34+/m1/s1
InChI Key YSAMOJKSARGIAB-PBCITATLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H41NO17
Molecular Weight 735.70 g/mol
Exact Mass 735.23744884 g/mol
Topological Polar Surface Area (TPSA) 258.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -0.96
H-Bond Acceptor 18
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1S,3R,15S,18S,19R,20R,21S,22S,24R,25R,26S)-20,22,25-triacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8415 84.15%
Caco-2 - 0.8330 83.30%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.3787 37.87%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.8500 85.00%
OATP1B3 inhibitior + 0.9274 92.74%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9683 96.83%
P-glycoprotein inhibitior + 0.8159 81.59%
P-glycoprotein substrate + 0.6653 66.53%
CYP3A4 substrate + 0.7138 71.38%
CYP2C9 substrate - 0.6080 60.80%
CYP2D6 substrate - 0.8766 87.66%
CYP3A4 inhibition - 0.8227 82.27%
CYP2C9 inhibition - 0.8309 83.09%
CYP2C19 inhibition - 0.8306 83.06%
CYP2D6 inhibition - 0.9463 94.63%
CYP1A2 inhibition - 0.7526 75.26%
CYP2C8 inhibition + 0.7711 77.11%
CYP inhibitory promiscuity - 0.7705 77.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5557 55.57%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9016 90.16%
Skin irritation - 0.7773 77.73%
Skin corrosion - 0.9339 93.39%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4313 43.13%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8793 87.93%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.8087 80.87%
Acute Oral Toxicity (c) III 0.5394 53.94%
Estrogen receptor binding + 0.7854 78.54%
Androgen receptor binding + 0.7345 73.45%
Thyroid receptor binding + 0.5936 59.36%
Glucocorticoid receptor binding + 0.7400 74.00%
Aromatase binding + 0.6820 68.20%
PPAR gamma + 0.7868 78.68%
Honey bee toxicity - 0.7366 73.66%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.3958 39.58%

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 98.70% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.37% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.03% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.83% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.98% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.94% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.59% 89.00%
CHEMBL2535 P11166 Glucose transporter 90.88% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.66% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.92% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.56% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.00% 95.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.88% 96.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.57% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.19% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.90% 93.10%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.60% 81.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.61% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.58% 92.62%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.43% 95.17%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.19% 96.39%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.79% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.75% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.72% 96.67%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.44% 88.56%
CHEMBL1951 P21397 Monoamine oxidase A 80.26% 91.49%
CHEMBL5028 O14672 ADAM10 80.07% 97.50%

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 162924577
LOTUS LTS0146082
wikiData Q105359485