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N-(10-Amino-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide

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 c4f3f3b9-d0a8-4ae0-ac6a-7de05949cc69
Taxonomy Hydrocarbon derivatives > Tropones
IUPAC Name N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
SMILES (Canonical) CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N)OC)OC)OC
SMILES (Isomeric) CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N)OC)OC)OC
InChI InChI=1S/C21H24N2O5/c1-11(24)23-16-8-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-7-15(22)17(25)10-14(13)16/h6-7,9-10,16H,5,8H2,1-4H3,(H2,22,25)(H,23,24)
InChI Key JWDFWIZNGSOUGC-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H24N2O5
Molecular Weight 384.40 g/mol
Exact Mass 384.16852187 g/mol
Topological Polar Surface Area (TPSA) 99.90 Ų
XlogP 0.30
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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JWDFWIZNGSOUGC-UHFFFAOYSA-N
DTXSID101128979
N-(10-Amino-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide
3476-51-5
N-(10-Amino-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide #
N-(10-Amino-5,6,7,9-tetrahydro-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-7-yl)acetamide

2D Structure

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2D Structure of N-(10-Amino-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9547 95.47%
Caco-2 + 0.6543 65.43%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Nucleus 0.6128 61.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9211 92.11%
OATP1B3 inhibitior + 0.9499 94.99%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9572 95.72%
BSEP inhibitior + 0.8676 86.76%
P-glycoprotein inhibitior - 0.7611 76.11%
P-glycoprotein substrate + 0.9667 96.67%
CYP3A4 substrate + 0.7364 73.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7547 75.47%
CYP3A4 inhibition - 0.6248 62.48%
CYP2C9 inhibition - 0.8625 86.25%
CYP2C19 inhibition - 0.8564 85.64%
CYP2D6 inhibition - 0.9378 93.78%
CYP1A2 inhibition - 0.8534 85.34%
CYP2C8 inhibition + 0.9406 94.06%
CYP inhibitory promiscuity - 0.8527 85.27%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6321 63.21%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9405 94.05%
Skin irritation - 0.8265 82.65%
Skin corrosion - 0.9364 93.64%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4446 44.46%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.7040 70.40%
skin sensitisation - 0.9265 92.65%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.6533 65.33%
Acute Oral Toxicity (c) III 0.6461 64.61%
Estrogen receptor binding + 0.8351 83.51%
Androgen receptor binding + 0.8553 85.53%
Thyroid receptor binding + 0.7992 79.92%
Glucocorticoid receptor binding + 0.8079 80.79%
Aromatase binding - 0.6981 69.81%
PPAR gamma + 0.7459 74.59%
Honey bee toxicity - 0.8744 87.44%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5949 59.49%
Fish aquatic toxicity + 0.7449 74.49%

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 98.69% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.66% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.96% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 92.74% 83.82%
CHEMBL2535 P11166 Glucose transporter 91.46% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.77% 99.17%
CHEMBL2581 P07339 Cathepsin D 90.76% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.70% 90.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.49% 92.94%
CHEMBL1075317 P61964 WD repeat-containing protein 5 88.31% 96.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.26% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.12% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.79% 89.50%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 87.49% 96.86%
CHEMBL340 P08684 Cytochrome P450 3A4 86.86% 91.19%
CHEMBL2056 P21728 Dopamine D1 receptor 85.96% 91.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.76% 86.33%
CHEMBL4208 P20618 Proteasome component C5 84.40% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.06% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.82% 97.09%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.58% 91.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.74% 89.00%
CHEMBL217 P14416 Dopamine D2 receptor 82.66% 95.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.92% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.51% 93.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.03% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.62% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.59% 100.00%

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.
Gloriosa superba

Cross-Links

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PubChem 633425
LOTUS LTS0036959
wikiData Q105136095