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Aspergilasine 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 365c9092-f80d-4e9b-aa70-33f19dc8c225
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,2S,4R,5R,6S,13S,14R,18S,20S,21R,24E,26S,29S,30R,31S,34S,36S)-6,16,18,21-tetrahydroxy-8,15,24,28,29-pentamethyl-31-(2-methylpropyl)-3,11,19-trioxa-32-azadecacyclo[18.15.1.16,13.02,14.04,36.05,14.05,18.09,13.026,34.030,34]heptatriaconta-8,15,24,27-tetraene-7,10,17,33,35,37-hexone
SMILES (Canonical) CC1C2C(NC(=O)C23C(C=C(CCC(C4C5C(C3=O)C6C78C(=C(C(=O)C(C7(C5O6)C9(C(=O)C(=C2C8(C9=O)COC2=O)C)O)(O4)O)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]6[C@@]78C(=C(C(=O)[C@]([C@]7([C@@H]5O6)[C@@]9(C(=O)C(=C2[C@]8(C9=O)COC2=O)C)O)(O4)O)O)C)O)\C)C=C1C)CC(C)C
InChI InChI=1S/C42H47NO13/c1-14(2)10-21-25-17(5)16(4)12-20-11-15(3)8-9-22(44)28-23-24(30(47)38(20,25)36(51)43-21)32-39-19(7)27(45)31(48)42(53,56-28)41(39,33(23)55-32)40(52)29(46)18(6)26-34(49)54-13-37(26,39)35(40)50/h11-12,14,17,20-25,28,32-33,44-45,52-53H,8-10,13H2,1-7H3,(H,43,51)/b15-11+/t17-,20+,21+,22-,23-,24-,25+,28-,32+,33-,37+,38+,39-,40+,41+,42-/m1/s1
InChI Key MBKCGGOHURFRMX-AEKANVMHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H47NO13
Molecular Weight 773.80 g/mol
Exact Mass 773.30474055 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 1.26
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Aspergilasine C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9517 95.17%
Caco-2 - 0.8467 84.67%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6293 62.93%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.8281 82.81%
OATP1B3 inhibitior + 0.9390 93.90%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8587 85.87%
P-glycoprotein inhibitior + 0.7688 76.88%
P-glycoprotein substrate + 0.8029 80.29%
CYP3A4 substrate + 0.7268 72.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8899 88.99%
CYP3A4 inhibition - 0.9390 93.90%
CYP2C9 inhibition - 0.8277 82.77%
CYP2C19 inhibition - 0.8700 87.00%
CYP2D6 inhibition - 0.9501 95.01%
CYP1A2 inhibition - 0.8919 89.19%
CYP2C8 inhibition + 0.7078 70.78%
CYP inhibitory promiscuity - 0.7982 79.82%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4765 47.65%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.6997 69.97%
Skin corrosion - 0.9102 91.02%
Ames mutagenesis - 0.6161 61.61%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6216 62.16%
skin sensitisation - 0.8378 83.78%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6227 62.27%
Acute Oral Toxicity (c) III 0.6078 60.78%
Estrogen receptor binding + 0.7874 78.74%
Androgen receptor binding + 0.7698 76.98%
Thyroid receptor binding + 0.5804 58.04%
Glucocorticoid receptor binding + 0.7666 76.66%
Aromatase binding + 0.6897 68.97%
PPAR gamma + 0.7692 76.92%
Honey bee toxicity - 0.6906 69.06%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.7916 79.16%

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
CHEMBL230 P35354 Cyclooxygenase-2 99.09% 89.63%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.03% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.71% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.43% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.55% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.83% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.56% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.44% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.08% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.88% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.72% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.37% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.85% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.45% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.02% 98.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.21% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.87% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.70% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.25% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.52% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.21% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 85.15% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.91% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.91% 95.89%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.87% 86.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.54% 88.56%

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 139591080
LOTUS LTS0258596
wikiData Q105160819