PlantaeDB Logo
Login Sign-up

(3R)-5-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[(2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-8-yl)oxy]oxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

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 14078ffe-4aa6-472f-9474-28832d95c04a
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name (3R)-5-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[(2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-8-yl)oxy]oxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H34N2O15/c1-30(42,8-20(36)37)9-21(38)44-11-18-24(39)25(40)26(48-29-27(41)31(43,12-34)13-45-29)28(47-18)46-17-10-32-15-6-7-19(35)33-16-5-3-2-4-14(16)22(17)23(15)33/h2-7,10,18,24-29,34,39-43H,8-9,11-13H2,1H3,(H,36,37)/t18-,24-,25+,26-,27+,28-,29+,30-,31-/m1/s1
InChI Key HSFDYJXFPJALEF-GNKCQKPXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C31H34N2O15
Molecular Weight 674.60 g/mol
Exact Mass 674.19591838 g/mol
Topological Polar Surface Area (TPSA) 257.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -1.75
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3R)-5-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[(2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-8-yl)oxy]oxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4845 48.45%
Caco-2 - 0.8823 88.23%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.4719 47.19%
OATP2B1 inhibitior - 0.7186 71.86%
OATP1B1 inhibitior + 0.8650 86.50%
OATP1B3 inhibitior + 0.9472 94.72%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8860 88.60%
P-glycoprotein inhibitior + 0.6726 67.26%
P-glycoprotein substrate + 0.5999 59.99%
CYP3A4 substrate + 0.7360 73.60%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.8570 85.70%
CYP2C9 inhibition - 0.8796 87.96%
CYP2C19 inhibition - 0.8416 84.16%
CYP2D6 inhibition - 0.8841 88.41%
CYP1A2 inhibition - 0.6365 63.65%
CYP2C8 inhibition + 0.7608 76.08%
CYP inhibitory promiscuity - 0.6853 68.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5290 52.90%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9257 92.57%
Skin irritation - 0.7943 79.43%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis + 0.5036 50.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7691 76.91%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5055 50.55%
skin sensitisation - 0.8797 87.97%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8371 83.71%
Acute Oral Toxicity (c) III 0.5931 59.31%
Estrogen receptor binding + 0.8035 80.35%
Androgen receptor binding + 0.6607 66.07%
Thyroid receptor binding + 0.5477 54.77%
Glucocorticoid receptor binding + 0.6491 64.91%
Aromatase binding + 0.6599 65.99%
PPAR gamma + 0.7191 71.91%
Honey bee toxicity - 0.7160 71.60%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7296 72.96%

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
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.25% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.71% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.56% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.12% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.87% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.62% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.41% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.39% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.13% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.45% 94.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.34% 94.62%
CHEMBL4040 P28482 MAP kinase ERK2 90.47% 83.82%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.32% 96.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.24% 97.25%
CHEMBL5028 O14672 ADAM10 88.01% 97.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.64% 95.83%
CHEMBL3401 O75469 Pregnane X receptor 87.56% 94.73%
CHEMBL3524 P56524 Histone deacetylase 4 86.86% 92.97%
CHEMBL230 P35354 Cyclooxygenase-2 86.78% 89.63%
CHEMBL221 P23219 Cyclooxygenase-1 86.05% 90.17%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.79% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.03% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.78% 94.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.64% 99.17%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 81.39% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.53% 90.08%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.39% 96.67%

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.
Ailanthus altissima

Cross-Links

Top
PubChem 118729954
LOTUS LTS0144407
wikiData Q105033011