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Aspergamid 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 c3593dee-a80f-4d21-b283-13a34833d6a7
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name (1S,3R,17S,19S)-3-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione
SMILES (Canonical) CC1(C=CC2=C(O1)C=CC3=C2N=C4C3(CC56C(C4(C)C)CC7(CCCN7C5=O)C(=O)N6)O)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C=CC3=C2N=C4[C@]3(C[C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)O)C
InChI InChI=1S/C26H29N3O4/c1-22(2)10-8-14-16(33-22)7-6-15-18(14)27-19-23(3,4)17-12-24-9-5-11-29(24)21(31)25(17,28-20(24)30)13-26(15,19)32/h6-8,10,17,32H,5,9,11-13H2,1-4H3,(H,28,30)/t17-,24-,25-,26+/m0/s1
InChI Key PYHKDROAWLAEDE-VKAHWXPLSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C26H29N3O4
Molecular Weight 447.50 g/mol
Exact Mass 447.21580641 g/mol
Topological Polar Surface Area (TPSA) 91.20 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.82
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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Aspergamid B
orb1990301
CHEBI:216938
AKOS040739570
NCGC00386070-01
(1S,3R,17S,19S)-3-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione
NS00097386
NCGC00386070-01_C26H29N3O4_8H,10H-7a,12a-(Iminomethano)indolizino[6,7-h]pyrano[3,2-a]carbazole-8,16-dione, 3,6b,7,11,12,13,13a,14-octahydro-6b-hydroxy-3,3,14,14-tetramethyl-, (6bR,7aS,12aS,13aS)-

2D Structure

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2D Structure of Aspergamid B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9171 91.71%
Caco-2 - 0.7433 74.33%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6033 60.33%
OATP2B1 inhibitior - 0.8535 85.35%
OATP1B1 inhibitior + 0.8839 88.39%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8114 81.14%
P-glycoprotein inhibitior + 0.6159 61.59%
P-glycoprotein substrate + 0.6721 67.21%
CYP3A4 substrate + 0.6774 67.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8299 82.99%
CYP3A4 inhibition - 0.8073 80.73%
CYP2C9 inhibition - 0.7286 72.86%
CYP2C19 inhibition - 0.6699 66.99%
CYP2D6 inhibition - 0.8031 80.31%
CYP1A2 inhibition - 0.9064 90.64%
CYP2C8 inhibition + 0.4825 48.25%
CYP inhibitory promiscuity - 0.8465 84.65%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6113 61.13%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9646 96.46%
Skin irritation - 0.7840 78.40%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis + 0.5130 51.30%
Human Ether-a-go-go-Related Gene inhibition + 0.6482 64.82%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8278 82.78%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7694 76.94%
Acute Oral Toxicity (c) III 0.6229 62.29%
Estrogen receptor binding + 0.8097 80.97%
Androgen receptor binding + 0.7525 75.25%
Thyroid receptor binding + 0.6812 68.12%
Glucocorticoid receptor binding + 0.6970 69.70%
Aromatase binding + 0.7708 77.08%
PPAR gamma + 0.6636 66.36%
Honey bee toxicity - 0.8027 80.27%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9348 93.48%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.81% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.18% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.24% 93.40%
CHEMBL2581 P07339 Cathepsin D 94.61% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.29% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.62% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.49% 95.56%
CHEMBL4208 P20618 Proteasome component C5 91.38% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.60% 97.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 87.75% 95.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.01% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.99% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.87% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.35% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.29% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.84% 95.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.02% 93.99%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.70% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.32% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.92% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.14% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.19% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 82.17% 94.75%
CHEMBL1951 P21397 Monoamine oxidase A 81.83% 91.49%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.74% 88.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.78% 93.04%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.58% 98.00%

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 38355669
LOTUS LTS0245720
wikiData Q105216589