PlantaeDB Logo
Login Sign-up

((E,2S)-5-(((2R,5S,6S)-6-((2E,4E)-5-((4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro(2.5)octan-5-yl)-3-methylpenta-2,4-dienyl)-2,5-dimethyloxan-3-yl)amino)-5-oxopent-3-en-2-yl) 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 086c962d-5b22-4314-a25c-de3af3bdd2ce
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
IUPAC Name [(E,2S)-5-[[(2R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H41NO8/c1-16(8-11-23-25(31)27(15-33-27)14-26(6,32)36-23)7-10-22-17(2)13-21(19(4)35-22)28-24(30)12-9-18(3)34-20(5)29/h7-9,11-12,17-19,21-23,25,31-32H,10,13-15H2,1-6H3,(H,28,30)/b11-8+,12-9+,16-7+/t17-,18-,19+,21?,22-,23+,25+,26-,27?/m0/s1
InChI Key PJKVJJDQXZARCA-AYSBKWRUSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H41NO8
Molecular Weight 507.60 g/mol
Exact Mass 507.28321727 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.31
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

Top
FR 901464
146478-72-0
FR-901464
[(E,2S)-5-[[(2R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4,7-Dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

2D Structure

Top
2D Structure of ((E,2S)-5-(((2R,5S,6S)-6-((2E,4E)-5-((4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro(2.5)octan-5-yl)-3-methylpenta-2,4-dienyl)-2,5-dimethyloxan-3-yl)amino)-5-oxopent-3-en-2-yl) acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7741 77.41%
Caco-2 - 0.7918 79.18%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.4872 48.72%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8593 85.93%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7582 75.82%
P-glycoprotein inhibitior + 0.6225 62.25%
P-glycoprotein substrate + 0.5990 59.90%
CYP3A4 substrate + 0.7038 70.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8771 87.71%
CYP3A4 inhibition - 0.8593 85.93%
CYP2C9 inhibition - 0.8481 84.81%
CYP2C19 inhibition - 0.8352 83.52%
CYP2D6 inhibition - 0.9252 92.52%
CYP1A2 inhibition - 0.8878 88.78%
CYP2C8 inhibition + 0.6054 60.54%
CYP inhibitory promiscuity - 0.7925 79.25%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5208 52.08%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9556 95.56%
Skin irritation - 0.7245 72.45%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5132 51.32%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5800 58.00%
skin sensitisation - 0.8449 84.49%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4682 46.82%
Acute Oral Toxicity (c) III 0.5074 50.74%
Estrogen receptor binding + 0.5732 57.32%
Androgen receptor binding + 0.6406 64.06%
Thyroid receptor binding - 0.5078 50.78%
Glucocorticoid receptor binding + 0.6711 67.11%
Aromatase binding + 0.5364 53.64%
PPAR gamma + 0.6289 62.89%
Honey bee toxicity - 0.6978 69.78%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8968 89.68%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.35% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.69% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.43% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.68% 89.34%
CHEMBL2581 P07339 Cathepsin D 92.42% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.30% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 91.96% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.64% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.50% 96.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.31% 96.77%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.98% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 88.99% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.74% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.11% 93.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.97% 97.28%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.51% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.67% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.10% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.83% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.60% 96.47%
CHEMBL3776 Q14790 Caspase-8 84.41% 97.06%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.83% 97.21%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.65% 92.29%
CHEMBL5028 O14672 ADAM10 83.32% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.76% 96.90%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.25% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.95% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.01% 91.07%

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 6448738
LOTUS LTS0012215
wikiData Q105210025