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Wlcffjmawfmkph-gdybyufisa-

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

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Internal ID cf0eebd6-3040-4835-84a9-65f17f4b5cb9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name [(2R,3R,4R,5S,6S)-2-[[(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-bromobuta-1,3-dienyl]-1-hydroxy-2,7,10,10-tetramethyl-3,9-dioxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] carbamate
SMILES (Canonical) CC1C(C(C(C(O1)OC2CC3C(C(=O)C=C(CC(OC(=O)C(C(C2)(O3)O)C)C=CC=CBr)C)(C)C)OC)OC(=O)N)OC
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C[C@@H]3C(C(=O)/C=C(/C[C@@H](OC(=O)[C@H]([C@](C2)(O3)O)C)/C=C/C=C/Br)\C)(C)C)OC)OC(=O)N)OC
InChI InChI=1S/C30H44BrNO11/c1-16-12-19(10-8-9-11-31)40-26(34)17(2)30(36)15-20(14-22(43-30)29(4,5)21(33)13-16)41-27-25(38-7)24(42-28(32)35)23(37-6)18(3)39-27/h8-11,13,17-20,22-25,27,36H,12,14-15H2,1-7H3,(H2,32,35)/b10-8+,11-9+,16-13+/t17-,18+,19+,20-,22-,23+,24-,25-,27+,30+/m1/s1
InChI Key WLCFFJMAWFMKPH-GDYBYUFISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H44BrNO11
Molecular Weight 674.60 g/mol
Exact Mass 673.20977 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.44
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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[(2R,3R,4R,5S,6S)-2-[[(1S,2S,5R,7E,11R,13R)-5-[(1E,3E)-4-Bromobuta-1,3-dienyl]-1-hydroxy-2,7,10,10-tetramethyl-3,9-dioxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en-13-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] carbamate
InChI=1/C30H44BrNO11/c1-16-12-19(10-8-9-11-31)40-26(34)17(2)30(36)15-20(14-22(43-30)29(4,5)21(33)13-16)41-27-25(38-7)24(42-28(32)35)23(37-6)18(3)39-27/h8-11,13,17-20,22-25,27,36H,12,14-15H2,1-7H3,(H2,32,35)/b10-8+,11-9+,16-13+/t17-,18+,19+,20-,22-,23+,24-

2D Structure

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2D Structure of Wlcffjmawfmkph-gdybyufisa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9772 97.72%
Caco-2 - 0.8031 80.31%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4905 49.05%
OATP2B1 inhibitior - 0.7180 71.80%
OATP1B1 inhibitior + 0.8527 85.27%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8978 89.78%
P-glycoprotein inhibitior + 0.8041 80.41%
P-glycoprotein substrate + 0.7140 71.40%
CYP3A4 substrate + 0.7191 71.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8793 87.93%
CYP3A4 inhibition - 0.7555 75.55%
CYP2C9 inhibition - 0.8071 80.71%
CYP2C19 inhibition - 0.7979 79.79%
CYP2D6 inhibition - 0.8948 89.48%
CYP1A2 inhibition - 0.8040 80.40%
CYP2C8 inhibition + 0.6320 63.20%
CYP inhibitory promiscuity - 0.8484 84.84%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9210 92.10%
Carcinogenicity (trinary) Danger 0.4562 45.62%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9343 93.43%
Skin irritation - 0.7443 74.43%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7311 73.11%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5711 57.11%
skin sensitisation - 0.8343 83.43%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8465 84.65%
Acute Oral Toxicity (c) III 0.4545 45.45%
Estrogen receptor binding + 0.7506 75.06%
Androgen receptor binding + 0.6597 65.97%
Thyroid receptor binding + 0.5925 59.25%
Glucocorticoid receptor binding + 0.7561 75.61%
Aromatase binding + 0.7005 70.05%
PPAR gamma + 0.7183 71.83%
Honey bee toxicity - 0.6349 63.49%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9535 95.35%

Targets

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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 99.26% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.12% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.52% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.76% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.46% 86.33%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 92.94% 86.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.02% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.94% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.20% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.30% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.07% 96.95%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 89.55% 97.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.55% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.38% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.67% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.81% 97.36%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.61% 95.69%
CHEMBL340 P08684 Cytochrome P450 3A4 82.56% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.94% 100.00%

Plants that contains it

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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

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PubChem 10372336
LOTUS LTS0046282
wikiData Q105307859