PlantaeDB Logo
Login Sign-up

Neoalsoside A

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 64a6d7ae-b284-4750-a392-81510c468226
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(10R,12S,14R)-12-hydroxy-17-[(2S,4S,5S)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,6,10,14-pentamethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-6-(hydroxymethyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H82O18/c1-19-15-23-24(16-25(50)29-22(11-13-45(23,29)8)47(10)17-26(51)39(65-47)44(6,7)60)46(9)14-12-28(43(4,5)38(19)46)48(66-42-37(59)34(56)31(53)21(3)62-42)40(35(57)32(54)27(18-49)64-48)63-41-36(58)33(55)30(52)20(2)61-41/h19-42,49-60H,11-18H2,1-10H3/t19?,20-,21-,22?,23?,24?,25-,26-,27+,28?,29?,30-,31-,32+,33+,34+,35-,36+,37+,38?,39-,40+,41-,42-,45+,46+,47-,48+/m0/s1
InChI Key PKPZGKIGQKTIPZ-NZYAALCUSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H82O18
Molecular Weight 947.20 g/mol
Exact Mass 946.55011576 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -0.34
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 8

Synonyms

Top
Neoalsoside A
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(10R,12S,14R)-12-hydroxy-17-[(2S,4S,5S)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,6,10,14-pentamethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-6-
12,23,25-Trihydroxy-20,24-epoxydammarane-3-O-rhamnosyl-1-2-rhamnosyl-1-3-glucoside
beta-D-Glucopyranoside, (3beta,12beta,23S,24S)-20,24-epoxy-12,23,25-trihydroxydammaran-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-3))-
beta-D-Glucopyranoside, (3beta,12beta,23S,24S)-20,24-epoxy-12,23,25-trihydroxydarmmaran-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-3))-

2D Structure

Top
2D Structure of Neoalsoside A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7200 72.00%
Caco-2 - 0.8777 87.77%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7535 75.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8592 85.92%
OATP1B3 inhibitior + 0.9253 92.53%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.7705 77.05%
P-glycoprotein inhibitior + 0.7573 75.73%
P-glycoprotein substrate + 0.5945 59.45%
CYP3A4 substrate + 0.7378 73.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.8653 86.53%
CYP2C9 inhibition - 0.8724 87.24%
CYP2C19 inhibition - 0.9152 91.52%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9167 91.67%
CYP2C8 inhibition + 0.7308 73.08%
CYP inhibitory promiscuity - 0.9266 92.66%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6372 63.72%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.6785 67.85%
Skin corrosion - 0.9474 94.74%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7752 77.52%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.9303 93.03%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8961 89.61%
Acute Oral Toxicity (c) I 0.6880 68.80%
Estrogen receptor binding + 0.7021 70.21%
Androgen receptor binding + 0.7527 75.27%
Thyroid receptor binding - 0.5310 53.10%
Glucocorticoid receptor binding + 0.6708 67.08%
Aromatase binding + 0.6640 66.40%
PPAR gamma + 0.7328 73.28%
Honey bee toxicity - 0.6060 60.60%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.8744 87.44%

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 96.75% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 96.27% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.92% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.76% 96.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 94.15% 97.53%
CHEMBL226 P30542 Adenosine A1 receptor 93.51% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.03% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 90.12% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.10% 96.61%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.82% 95.58%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.47% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.14% 92.94%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 89.11% 100.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 88.42% 97.86%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.36% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.87% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.85% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.91% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.95% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.07% 91.03%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.75% 90.24%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.67% 93.04%
CHEMBL2581 P07339 Cathepsin D 84.37% 98.95%
CHEMBL4302 P08183 P-glycoprotein 1 84.18% 92.98%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.81% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.27% 97.14%
CHEMBL5028 O14672 ADAM10 82.74% 97.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.74% 95.83%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.69% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.28% 90.08%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.77% 97.31%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.63% 96.90%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.54% 97.47%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.17% 91.24%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.16% 95.36%
CHEMBL259 P32245 Melanocortin receptor 4 80.99% 95.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.96% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.94% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.82% 95.00%
CHEMBL220 P22303 Acetylcholinesterase 80.65% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.60% 82.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.31% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 80.00% 98.03%

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.
Neoalsomitra clavigera

Cross-Links

Top
PubChem 3083378
LOTUS LTS0178615
wikiData Q105210553