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Amichalasine C

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 1110fa76-5355-4df2-b204-ed9e062aa147
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,3R,4R,9S,12S,13R,14S,17S,19S,20S,21R,23S,27S,28R,29S,31S,34S,35R,36S,39S,45R,47R)-3,4,27-trihydroxy-7,11,12,25,36,37,41-heptamethyl-14,34-bis(2-methylpropyl)-2,22,46-trioxa-15,33-diazadodecacyclo[22.22.1.01,27.03,20.09,17.013,17.019,23.021,47.028,45.029,47.031,35.031,39]heptatetraconta-7,10,24,37,40-pentaene-16,18,26,30,32,44-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C57H72N2O12/c1-22(2)16-33-38-28(9)26(7)20-31-19-25(6)13-15-36(61)56(68)41-37(47(63)52(31,38)50(65)58-33)45-40-30(11)46(62)55(67)42-43-48(64)53-32(21-27(8)29(10)39(53)34(17-23(3)4)59-51(53)66)18-24(5)12-14-35(60)44(42)70-57(55,71-56)54(40,43)49(41)69-45/h18-23,28-29,31-34,36-39,41-45,49,61,67-68H,12-17H2,1-11H3,(H,58,65)(H,59,66)/t28-,29-,31+,32+,33+,34+,36-,37+,38+,39+,41+,42-,43-,44+,45+,49-,52+,53+,54+,55+,56+,57+/m1/s1
InChI Key CNFITXWTKULHTL-WMUPQJMJSA-N
Popularity 2 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) 215.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 4.94
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 C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9289 92.89%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6396 63.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8391 83.91%
OATP1B3 inhibitior + 0.9298 92.98%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.8609 86.09%
P-glycoprotein inhibitior + 0.7582 75.82%
P-glycoprotein substrate + 0.7765 77.65%
CYP3A4 substrate + 0.7221 72.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8900 89.00%
CYP3A4 inhibition - 0.8788 87.88%
CYP2C9 inhibition - 0.8120 81.20%
CYP2C19 inhibition - 0.8404 84.04%
CYP2D6 inhibition - 0.9425 94.25%
CYP1A2 inhibition - 0.8658 86.58%
CYP2C8 inhibition + 0.7090 70.90%
CYP inhibitory promiscuity - 0.8570 85.70%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4602 46.02%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.7024 70.24%
Skin corrosion - 0.9018 90.18%
Ames mutagenesis - 0.5522 55.22%
Human Ether-a-go-go-Related Gene inhibition - 0.3739 37.39%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5483 54.83%
skin sensitisation - 0.8257 82.57%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.4773 47.73%
Acute Oral Toxicity (c) III 0.5038 50.38%
Estrogen receptor binding + 0.7921 79.21%
Androgen receptor binding + 0.7704 77.04%
Thyroid receptor binding + 0.6282 62.82%
Glucocorticoid receptor binding + 0.7876 78.76%
Aromatase binding + 0.6470 64.70%
PPAR gamma + 0.8108 81.08%
Honey bee toxicity - 0.7077 70.77%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8534 85.34%

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 98.48% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.33% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.75% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.52% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 93.45% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.43% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.97% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.83% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.21% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.82% 89.00%
CHEMBL4072 P07858 Cathepsin B 87.87% 93.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.15% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.02% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 86.98% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.62% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.57% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.96% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.44% 96.47%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.42% 90.24%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 83.12% 86.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.08% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.23% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.96% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.48% 97.25%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.44% 90.93%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.32% 95.56%

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 146683143
LOTUS LTS0070351
wikiData Q104965702