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Ansalactam A

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 b83f5f18-7e8a-479b-abc9-02b92447b312
Taxonomy Benzenoids > Naphthalenes > Naphthoquinones
IUPAC Name (1S,4R,5R,6R,8E,10R,11Z,13E)-17-hydroxy-6,8,10,12,14,18-hexamethyl-4-(2-methylpropyl)-2-azatetracyclo[18.3.1.01,5.016,21]tetracosa-8,11,13,16,18,20-hexaene-3,7,15,22,24-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H39NO6/c1-15(2)9-23-27-21(8)28(36)18(5)11-16(3)10-17(4)12-19(6)29(37)26-25-22(13-20(7)30(26)38)31(39)33(27,14-24(25)35)34-32(23)40/h10-13,15-16,21,23,27,38H,9,14H2,1-8H3,(H,34,40)/b17-10-,18-11+,19-12+/t16-,21-,23-,27-,33+/m1/s1
InChI Key DQIBALILJIXVPY-MXWVZCSESA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C33H39NO6
Molecular Weight 545.70 g/mol
Exact Mass 545.27773796 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.49
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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RefChem:915925
CHEBI:222414
(1S,4R,5R,6R,8E,10R,11Z,13E)-17-hydroxy-6,8,10,12,14,18-hexamethyl-4-(2-methylpropyl)-2-azatetracyclo[18.3.1.01,5.016,21]tetracosa-8,11,13,16,18,20-hexaene-3,7,15,22,24-pentone

2D Structure

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2D Structure of Ansalactam A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9970 99.70%
Caco-2 - 0.7793 77.93%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6753 67.53%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8268 82.68%
OATP1B3 inhibitior + 0.9260 92.60%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9826 98.26%
P-glycoprotein inhibitior + 0.6793 67.93%
P-glycoprotein substrate + 0.6705 67.05%
CYP3A4 substrate + 0.6533 65.33%
CYP2C9 substrate - 0.6023 60.23%
CYP2D6 substrate - 0.8766 87.66%
CYP3A4 inhibition - 0.9261 92.61%
CYP2C9 inhibition - 0.5576 55.76%
CYP2C19 inhibition - 0.5676 56.76%
CYP2D6 inhibition - 0.9115 91.15%
CYP1A2 inhibition - 0.7190 71.90%
CYP2C8 inhibition + 0.5640 56.40%
CYP inhibitory promiscuity + 0.6828 68.28%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4861 48.61%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9352 93.52%
Skin irritation - 0.7806 78.06%
Skin corrosion - 0.9330 93.30%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3865 38.65%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6231 62.31%
skin sensitisation - 0.8350 83.50%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7035 70.35%
Acute Oral Toxicity (c) III 0.3635 36.35%
Estrogen receptor binding + 0.7037 70.37%
Androgen receptor binding + 0.8083 80.83%
Thyroid receptor binding + 0.5540 55.40%
Glucocorticoid receptor binding + 0.7841 78.41%
Aromatase binding + 0.6055 60.55%
PPAR gamma + 0.7862 78.62%
Honey bee toxicity - 0.7547 75.47%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9612 96.12%

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 97.83% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.93% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 96.81% 94.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.49% 93.40%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.09% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.11% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.43% 96.38%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 92.34% 85.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.06% 89.00%
CHEMBL4581 P52732 Kinesin-like protein 1 91.07% 93.18%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.83% 93.04%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.83% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.57% 97.09%
CHEMBL260 Q16539 MAP kinase p38 alpha 86.77% 97.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.98% 85.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.63% 97.21%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.61% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.90% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.28% 95.93%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.01% 95.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.47% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.37% 99.23%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.10% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.81% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.58% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.54% 95.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.29% 90.24%

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 135025555
LOTUS LTS0000915
wikiData Q77571337