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Hetiamacin D

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 8c3bf877-0af5-4596-bb24-4603f0240737
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name 3-(2-ethyl-6-oxo-1,3-diazinan-4-yl)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]propanamide
SMILES (Canonical) CCC1NC(CC(=O)N1)C(C(C(=O)NC(CC(C)C)C2CC3=C(C(=CC=C3)O)C(=O)O2)O)O
SMILES (Isomeric) CCC1NC(CC(=O)N1)C(C(C(=O)NC(CC(C)C)C2CC3=C(C(=CC=C3)O)C(=O)O2)O)O
InChI InChI=1S/C23H33N3O7/c1-4-17-24-14(10-18(28)26-17)20(29)21(30)22(31)25-13(8-11(2)3)16-9-12-6-5-7-15(27)19(12)23(32)33-16/h5-7,11,13-14,16-17,20-21,24,27,29-30H,4,8-10H2,1-3H3,(H,25,31)(H,26,28)
InChI Key HJYLETFXUJXAHE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H33N3O7
Molecular Weight 463.50 g/mol
Exact Mass 463.23185040 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 1.60
Atomic LogP (AlogP) -0.06
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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3-(2-ethyl-6-oxo-1,3-diazinan-4-yl)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]propanamide
3-(2-Ethyl-6-hydroxy-2,3,4,5-tetrahydropyrimidin-4-yl)-2,3-dihydroxy-N-(1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl)propanimidate
3-(2-Ethyl-6-hydroxy-2,3,4,5-tetrahydropyrimidin-4-yl)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]propanimidate
3-(2-ethyl-6-oxo-1,3-diazinan-4-yl)-2,3-dihydroxy-N-(1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl)propanamide
RefChem:145877
CHEBI:225650

2D Structure

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2D Structure of Hetiamacin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8875 88.75%
Caco-2 - 0.7778 77.78%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5024 50.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8626 86.26%
OATP1B3 inhibitior + 0.9245 92.45%
MATE1 inhibitior - 0.8246 82.46%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.6791 67.91%
P-glycoprotein inhibitior - 0.4753 47.53%
P-glycoprotein substrate + 0.7862 78.62%
CYP3A4 substrate + 0.6440 64.40%
CYP2C9 substrate + 0.5908 59.08%
CYP2D6 substrate - 0.8424 84.24%
CYP3A4 inhibition - 0.9263 92.63%
CYP2C9 inhibition - 0.8212 82.12%
CYP2C19 inhibition - 0.7787 77.87%
CYP2D6 inhibition - 0.9209 92.09%
CYP1A2 inhibition - 0.8042 80.42%
CYP2C8 inhibition - 0.6504 65.04%
CYP inhibitory promiscuity - 0.9458 94.58%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6136 61.36%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9686 96.86%
Skin irritation - 0.7984 79.84%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5187 51.87%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.6370 63.70%
skin sensitisation - 0.8579 85.79%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7861 78.61%
Acute Oral Toxicity (c) III 0.5819 58.19%
Estrogen receptor binding + 0.6846 68.46%
Androgen receptor binding + 0.6683 66.83%
Thyroid receptor binding + 0.5582 55.82%
Glucocorticoid receptor binding - 0.4750 47.50%
Aromatase binding + 0.5351 53.51%
PPAR gamma + 0.7134 71.34%
Honey bee toxicity - 0.8942 89.42%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity + 0.7912 79.12%

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
CHEMBL2581 P07339 Cathepsin D 99.46% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.92% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.84% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.10% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.23% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.94% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.91% 93.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 92.87% 83.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.26% 98.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.13% 97.25%
CHEMBL1951 P21397 Monoamine oxidase A 91.04% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.27% 97.09%
CHEMBL236 P41143 Delta opioid receptor 88.64% 99.35%
CHEMBL3401 O75469 Pregnane X receptor 87.49% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.34% 89.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 85.24% 80.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.36% 96.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.92% 93.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.77% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.58% 90.71%
CHEMBL2535 P11166 Glucose transporter 82.13% 98.75%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.43% 85.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.17% 100.00%
CHEMBL5028 O14672 ADAM10 81.09% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.93% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.74% 97.14%

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 77844233
LOTUS LTS0003036
wikiData Q104167935