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Amichalasine 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

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Internal ID e089f969-26d6-4cc1-82df-05fb38ea90f2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,2S,4S,5R,10S,13S,14R,15S,18S,20S,21S,22R,24S,28S,29S,36S,39S,40R,41S,44S,46S)-2,5,28-trihydroxy-8,12,13,26,34,38,39-heptamethyl-15,41-bis(2-methylpropyl)-3,23-dioxa-16,42-diazaundecacyclo[23.21.0.01,22.02,28.04,21.010,18.014,18.020,24.029,46.036,44.040,44]hexatetraconta-8,11,25,34,37-pentaene-17,19,27,30,31,43,45-heptone
SMILES (Canonical) CC1C2C(NC(=O)C23C(C=C(CCC(C4C5C(C3=O)C6C7=C(C(=O)C8(C9C(C7(C5O6)C8(O4)O)C(=O)C23C(C=C(CCC(=O)C9=O)C)C=C(C(C2C(NC3=O)CC(C)C)C)C)O)C)O)C)C=C1C)CC(C)C
SMILES (Isomeric) C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](C=C(CC[C@H]([C@@H]4[C@H]5[C@H](C3=O)[C@H]6C7=C(C(=O)[C@]8([C@@H]9[C@@H]([C@@]7([C@@H]5O6)[C@@]8(O4)O)C(=O)[C@]23[C@@H](C=C(CCC(=O)C9=O)C)C=C([C@H]([C@H]2[C@@H](NC3=O)CC(C)C)C)C)O)C)O)C)C=C1C)CC(C)C
InChI InChI=1S/C57H72N2O12/c1-22(2)16-33-39-28(9)26(7)20-31-18-25(6)13-15-36(61)45-38-37(48(64)53(31,39)51(66)58-33)46-41-30(11)47(63)56(68)42-43(55(41,50(38)70-46)57(56,69)71-45)49(65)54-32(19-24(5)12-14-35(60)44(42)62)21-27(8)29(10)40(54)34(17-23(3)4)59-52(54)67/h18-23,28-29,31-34,36-40,42-43,45-46,50,61,68-69H,12-17H2,1-11H3,(H,58,66)(H,59,67)/t28-,29-,31+,32+,33+,34+,36-,37+,38-,39+,40+,42-,43-,45-,46+,50-,53+,54+,55+,56+,57+/m1/s1
InChI Key YHVSVLSBXJTENI-MGKORMDHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C57H72N2O12
Molecular Weight 977.20 g/mol
Exact Mass 976.50852574 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 4.79
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Amichalasine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9579 95.79%
Caco-2 - 0.8586 85.86%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6195 61.95%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.8504 85.04%
OATP1B3 inhibitior + 0.9298 92.98%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.9241 92.41%
P-glycoprotein inhibitior + 0.7587 75.87%
P-glycoprotein substrate + 0.7555 75.55%
CYP3A4 substrate + 0.7176 71.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8907 89.07%
CYP3A4 inhibition - 0.8759 87.59%
CYP2C9 inhibition - 0.8282 82.82%
CYP2C19 inhibition - 0.8637 86.37%
CYP2D6 inhibition - 0.9392 93.92%
CYP1A2 inhibition - 0.8612 86.12%
CYP2C8 inhibition + 0.6646 66.46%
CYP inhibitory promiscuity - 0.9013 90.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Danger 0.4288 42.88%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9032 90.32%
Skin irritation - 0.7100 71.00%
Skin corrosion - 0.9019 90.19%
Ames mutagenesis - 0.5207 52.07%
Human Ether-a-go-go-Related Gene inhibition + 0.6607 66.07%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5059 50.59%
skin sensitisation - 0.8183 81.83%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.4804 48.04%
Acute Oral Toxicity (c) III 0.5181 51.81%
Estrogen receptor binding + 0.8108 81.08%
Androgen receptor binding + 0.7713 77.13%
Thyroid receptor binding + 0.6280 62.80%
Glucocorticoid receptor binding + 0.7659 76.59%
Aromatase binding + 0.6442 64.42%
PPAR gamma + 0.7998 79.98%
Honey bee toxicity - 0.7028 70.28%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8295 82.95%

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
CHEMBL2581 P07339 Cathepsin D 98.44% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.95% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.68% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.40% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.79% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.86% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.79% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.38% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.77% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.13% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.67% 93.04%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.16% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.48% 99.23%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 86.70% 86.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.47% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.42% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 85.00% 97.79%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.63% 96.47%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.93% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.84% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.27% 93.03%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.91% 90.93%
CHEMBL3401 O75469 Pregnane X receptor 80.42% 94.73%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.07% 93.99%

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 146683141
LOTUS LTS0215701
wikiData Q105348632