PlantaeDB Logo
Login Sign-up

AC326-alpha

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 75e30aaa-46e3-45b2-8f1c-60de77fa2ae9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2Z,6E)-11-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-3,8,8-trimethyldodeca-2,6,11-trienoxy]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C69H108N5O35P/c1-29(14-11-12-20-67(6,7)22-18-30(2)24-34-31(3)15-13-21-68(34,8)9)19-23-97-40(60(91)92)28-99-110(95,96)109-65-55(56(108-66(71)93)69(10,94)57(107-65)58(70)89)106-62-43(73-33(5)78)46(83)53(39(102-62)27-98-63-50(87)47(84)44(81)37(25-75)100-63)103-61-42(72-32(4)77)45(82)52(38(26-76)101-61)104-64-51(88)48(85)49(86)54(105-64)59(90)74-41-35(79)16-17-36(41)80/h12,19-20,34,37-40,42-57,61-65,75-76,79,81-88,94H,2-3,11,13-18,21-28H2,1,4-10H3,(H2,70,89)(H2,71,93)(H,72,77)(H,73,78)(H,74,90)(H,91,92)(H,95,96)/b20-12+,29-19-/t34?,37-,38-,39-,40-,42-,43-,44-,45-,46-,47+,48+,49-,50-,51-,52-,53-,54+,55-,56-,57-,61+,62+,63-,64-,65-,69+/m1/s1
InChI Key CJEVNOPGHRTYFE-VTLROXBYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C69H108N5O35P
Molecular Weight 1598.60 g/mol
Exact Mass 1597.6562471 g/mol
Topological Polar Surface Area (TPSA) 628.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -3.37
H-Bond Acceptor 33
H-Bond Donor 19
Rotatable Bonds 35

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of AC326-alpha

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6806 68.06%
Caco-2 - 0.8577 85.77%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6217 62.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7955 79.55%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8776 87.76%
BSEP inhibitior + 0.9542 95.42%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8368 83.68%
CYP3A4 substrate + 0.7600 76.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8635 86.35%
CYP3A4 inhibition - 0.5635 56.35%
CYP2C9 inhibition - 0.7595 75.95%
CYP2C19 inhibition - 0.7166 71.66%
CYP2D6 inhibition - 0.8819 88.19%
CYP1A2 inhibition - 0.7619 76.19%
CYP2C8 inhibition + 0.8573 85.73%
CYP inhibitory promiscuity - 0.8611 86.11%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5100 51.00%
Eye corrosion - 0.9777 97.77%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.7487 74.87%
Skin corrosion - 0.9118 91.18%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7333 73.33%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8206 82.06%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7383 73.83%
Acute Oral Toxicity (c) III 0.5840 58.40%
Estrogen receptor binding - 0.5084 50.84%
Androgen receptor binding + 0.7614 76.14%
Thyroid receptor binding + 0.7694 76.94%
Glucocorticoid receptor binding + 0.8277 82.77%
Aromatase binding + 0.7942 79.42%
PPAR gamma + 0.7887 78.87%
Honey bee toxicity - 0.5847 58.47%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9792 97.92%

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 99.39% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.95% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.69% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.54% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.89% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.67% 89.34%
CHEMBL2413 P32246 C-C chemokine receptor type 1 93.97% 89.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.91% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 93.73% 91.19%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.22% 96.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.54% 97.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.45% 96.90%
CHEMBL233 P35372 Mu opioid receptor 91.44% 97.93%
CHEMBL3401 O75469 Pregnane X receptor 91.37% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.17% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.97% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.76% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.60% 85.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.59% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.55% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.92% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.67% 91.03%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 89.58% 94.01%
CHEMBL2581 P07339 Cathepsin D 89.20% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.49% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.94% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.26% 93.04%
CHEMBL5028 O14672 ADAM10 87.02% 97.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.54% 97.36%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.11% 82.50%
CHEMBL5255 O00206 Toll-like receptor 4 86.11% 92.50%
CHEMBL4073 P09237 Matrix metalloproteinase 7 85.70% 97.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.60% 95.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.97% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.72% 91.07%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.38% 87.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.03% 96.47%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.89% 95.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.34% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.00% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.00% 95.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.90% 95.50%
CHEMBL4530 P00488 Coagulation factor XIII 80.07% 96.00%

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 101025162
LOTUS LTS0147779
wikiData Q104960964