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Aspergilasine B

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 5de6a09a-b8a7-403f-98b0-53d259bc6dc6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,2S,4R,5R,6S,10S,13S,14R,18S,20S,21R,24E,26S,29S,30R,31S,34S,36S)-6,10,16,18,21-pentahydroxy-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-7,17,33,35,37-pentone
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)COC2O)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)CO[C@@H]2O)C)O)(O4)O)O)C)O)\C)C=C1C)CC(C)C
InChI InChI=1S/C42H49NO13/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/h11-12,14,17,20-25,28,32-34,44-45,49,52-53H,8-10,13H2,1-7H3,(H,43,51)/b15-11+/t17-,20+,21+,22-,23-,24-,25+,28-,32+,33-,34+,37+,38+,39-,40+,41+,42-/m1/s1
InChI Key PZUWOYSYVPNUJW-SVTGXFRISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H49NO13
Molecular Weight 775.80 g/mol
Exact Mass 775.32039062 g/mol
Topological Polar Surface Area (TPSA) 226.00 Ų
XlogP -0.70
Atomic LogP (AlogP) 1.05
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Aspergilasine B

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 - 0.8538 85.38%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6293 62.93%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8268 82.68%
OATP1B3 inhibitior + 0.9390 93.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8100 81.00%
P-glycoprotein inhibitior + 0.7554 75.54%
P-glycoprotein substrate + 0.8021 80.21%
CYP3A4 substrate + 0.7257 72.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8872 88.72%
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 + 0.7139 71.39%
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 - 0.9102 91.02%
Skin irritation - 0.6997 69.97%
Skin corrosion - 0.9102 91.02%
Ames mutagenesis - 0.5561 55.61%
Human Ether-a-go-go-Related Gene inhibition - 0.5485 54.85%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6716 67.16%
skin sensitisation - 0.8378 83.78%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6118 61.18%
Acute Oral Toxicity (c) III 0.6078 60.78%
Estrogen receptor binding + 0.7955 79.55%
Androgen receptor binding + 0.7683 76.83%
Thyroid receptor binding + 0.5705 57.05%
Glucocorticoid receptor binding + 0.7660 76.60%
Aromatase binding + 0.6901 69.01%
PPAR gamma + 0.7712 77.12%
Honey bee toxicity - 0.6846 68.46%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.11% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.61% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.29% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.87% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.16% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.30% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.80% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 91.32% 89.63%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.30% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.63% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.16% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.52% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.44% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.35% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.27% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.11% 96.90%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.34% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.26% 97.25%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.23% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.93% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.69% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.00% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.17% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.86% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.76% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 81.30% 94.73%
CHEMBL4072 P07858 Cathepsin B 81.06% 93.67%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.19% 97.28%

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 139591079
LOTUS LTS0028059
wikiData Q105217148