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Amiaspochalasin 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 ba9b1cb6-5622-42df-989c-42af8a43def9
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name (1R,4S,6R,7S,11R,12R,15S,16S,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatetracyclo[10.7.0.01,16.04,11]nonadeca-9,13-diene-3,19-dione
SMILES (Canonical) CC1C2C(NC(=O)C23C(C=C1C)C4C(CC(C(CC=C4C)O)O)C(=O)O3)CC(C)C
SMILES (Isomeric) C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@H](C=C1C)[C@@H]4[C@H](C[C@H]([C@H](CC=C4C)O)O)C(=O)O3)CC(C)C
InChI InChI=1S/C24H35NO5/c1-11(2)8-17-21-14(5)13(4)9-16-20-12(3)6-7-18(26)19(27)10-15(20)22(28)30-24(16,21)23(29)25-17/h6,9,11,14-21,26-27H,7-8,10H2,1-5H3,(H,25,29)/t14-,15+,16-,17+,18+,19-,20+,21+,24-/m1/s1
InChI Key HGTZECQHPGDRBK-ITCVUWATSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H35NO5
Molecular Weight 417.50 g/mol
Exact Mass 417.25152322 g/mol
Topological Polar Surface Area (TPSA) 95.90 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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(1R,4S,6R,7S,11R,12R,15S,16S,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatetracyclo[10.7.0.01,16.04,11]nonadeca-9,13-diene-3,19-dione
(1R,4S,6R,7S,11R,12R,15S,16S,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatetracyclo(10.7.0.01,16.04,11)nonadeca-9,13-diene-3,19-dione
RefChem:111934
CHEBI:225957

2D Structure

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2D Structure of Amiaspochalasin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9646 96.46%
Caco-2 - 0.6094 60.94%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.5372 53.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8602 86.02%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.5934 59.34%
P-glycoprotein inhibitior - 0.6865 68.65%
P-glycoprotein substrate + 0.6312 63.12%
CYP3A4 substrate + 0.6183 61.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8403 84.03%
CYP3A4 inhibition - 0.9129 91.29%
CYP2C9 inhibition - 0.8848 88.48%
CYP2C19 inhibition - 0.8894 88.94%
CYP2D6 inhibition - 0.9476 94.76%
CYP1A2 inhibition - 0.9010 90.10%
CYP2C8 inhibition - 0.7534 75.34%
CYP inhibitory promiscuity - 0.8444 84.44%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4514 45.14%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9764 97.64%
Skin irritation - 0.7189 71.89%
Skin corrosion - 0.9161 91.61%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5675 56.75%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5494 54.94%
skin sensitisation - 0.8045 80.45%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.5802 58.02%
Acute Oral Toxicity (c) III 0.5480 54.80%
Estrogen receptor binding + 0.6544 65.44%
Androgen receptor binding + 0.7013 70.13%
Thyroid receptor binding - 0.5264 52.64%
Glucocorticoid receptor binding + 0.7308 73.08%
Aromatase binding + 0.5225 52.25%
PPAR gamma + 0.6385 63.85%
Honey bee toxicity - 0.7588 75.88%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9099 90.99%

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 97.66% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.24% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.32% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.26% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.13% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.67% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.31% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.11% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 90.70% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.23% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.88% 89.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 87.32% 86.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.13% 99.23%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.18% 95.58%
CHEMBL3401 O75469 Pregnane X receptor 86.00% 94.73%
CHEMBL4208 P20618 Proteasome component C5 85.48% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.86% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.58% 90.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.63% 96.90%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.94% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.74% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.51% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.15% 96.47%

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 146682073
LOTUS LTS0258842
wikiData Q105027954