PlantaeDB Logo
Login Sign-up

Alatamine

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 e0d26d03-ff58-4a1f-b8f2-4335ed284230
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [(1S,3R,18S,19R,20R,21S,22S,24R,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate
SMILES (Canonical) CC(=O)OCC12C(C(C3C(C14C(C(C(=O)C2OC(=O)C)C(O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C
SMILES (Isomeric) CC(=O)OC[C@@]12[C@H]([C@H]([C@H]3[C@]([C@@]14[C@@H]([C@@H](C(=O)[C@H]2OC(=O)C)[C@@](O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C
InChI InChI=1S/C41H45NO18/c1-20(43)53-19-40-31(56-22(3)45)28(47)27-30(55-21(2)44)41(40)39(7,52)32(29(33(40)57-23(4)46)58-34(48)24-12-9-8-10-13-24)59-36(50)37(5,51)16-15-26-25(14-11-17-42-26)35(49)54-18-38(27,6)60-41/h8-14,17,27,29-33,51-52H,15-16,18-19H2,1-7H3/t27-,29+,30-,31-,32+,33+,37?,38+,39+,40-,41+/m1/s1
InChI Key WLMGYTNCKLQIDI-WUMUXXSDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C41H45NO18
Molecular Weight 839.80 g/mol
Exact Mass 839.26366359 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.91
H-Bond Acceptor 19
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
[(1S,3R,18S,19R,20R,21S,22S,24R,25R,26S)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate
CHEMBL503871

2D Structure

Top
2D Structure of Alatamine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9026 90.26%
Caco-2 - 0.8404 84.04%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4680 46.80%
OATP2B1 inhibitior - 0.7244 72.44%
OATP1B1 inhibitior + 0.8242 82.42%
OATP1B3 inhibitior + 0.9092 90.92%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9889 98.89%
P-glycoprotein inhibitior + 0.8332 83.32%
P-glycoprotein substrate + 0.6815 68.15%
CYP3A4 substrate + 0.7151 71.51%
CYP2C9 substrate + 0.5930 59.30%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition - 0.7677 76.77%
CYP2C9 inhibition - 0.8239 82.39%
CYP2C19 inhibition - 0.8263 82.63%
CYP2D6 inhibition - 0.9490 94.90%
CYP1A2 inhibition - 0.6687 66.87%
CYP2C8 inhibition + 0.8319 83.19%
CYP inhibitory promiscuity - 0.8038 80.38%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5297 52.97%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.7947 79.47%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6922 69.22%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5193 51.93%
skin sensitisation - 0.8878 88.78%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.7211 72.11%
Acute Oral Toxicity (c) III 0.5373 53.73%
Estrogen receptor binding + 0.7977 79.77%
Androgen receptor binding + 0.7514 75.14%
Thyroid receptor binding + 0.6384 63.84%
Glucocorticoid receptor binding + 0.7532 75.32%
Aromatase binding + 0.6236 62.36%
PPAR gamma + 0.7790 77.90%
Honey bee toxicity - 0.7200 72.00%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.7847 78.47%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.17% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.57% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.46% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.02% 95.17%
CHEMBL1951 P21397 Monoamine oxidase A 95.75% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.27% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.20% 99.23%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 91.68% 81.11%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.32% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.51% 82.69%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.31% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.88% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.17% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.85% 96.00%
CHEMBL2535 P11166 Glucose transporter 85.70% 98.75%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.06% 94.08%
CHEMBL5028 O14672 ADAM10 84.26% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.25% 93.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.08% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.61% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.27% 97.25%
CHEMBL4208 P20618 Proteasome component C5 81.39% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.25% 91.07%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.37% 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.
Maytenus chiapensis

Cross-Links

Top
PubChem 21763826
NPASS NPC253482
LOTUS LTS0023137
wikiData Q105308059