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Hetiamacin C

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 c1bb6a4f-5889-4ce2-918b-84e786d6ac74
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name 2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(2-methyl-6-oxo-1,3-diazinan-4-yl)propanamide
SMILES (Canonical) CC1NC(CC(=O)N1)C(C(C(=O)NC(CC(C)C)C2CC3=C(C(=CC=C3)O)C(=O)O2)O)O
SMILES (Isomeric) CC1NC(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/C22H31N3O7/c1-10(2)7-13(16-8-12-5-4-6-15(26)18(12)22(31)32-16)25-21(30)20(29)19(28)14-9-17(27)24-11(3)23-14/h4-6,10-11,13-14,16,19-20,23,26,28-29H,7-9H2,1-3H3,(H,24,27)(H,25,30)
InChI Key WAFFUBPVCLGDOV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H31N3O7
Molecular Weight 449.50 g/mol
Exact Mass 449.21620034 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 1.10
Atomic LogP (AlogP) -0.45
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(2-methyl-6-oxo-1,3-diazinan-4-yl)propanamide
2,3-Dihydroxy-N-(1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl)-3-(6-hydroxy-2-methyl-2,3,4,5-tetrahydropyrimidin-4-yl)propanimidate
2,3-dihydroxy-N-(1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl)-3-(2-methyl-6-oxo-1,3-diazinan-4-yl)propanamide
2,3-Dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]-3-(6-hydroxy-2-methyl-2,3,4,5-tetrahydropyrimidin-4-yl)propanimidate
RefChem:145876
CHEBI:225645

2D Structure

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2D Structure of Hetiamacin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7486 74.86%
Caco-2 - 0.7660 76.60%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4279 42.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8678 86.78%
OATP1B3 inhibitior + 0.9287 92.87%
MATE1 inhibitior - 0.8246 82.46%
OCT2 inhibitior - 0.9817 98.17%
BSEP inhibitior - 0.7731 77.31%
P-glycoprotein inhibitior - 0.5839 58.39%
P-glycoprotein substrate + 0.7913 79.13%
CYP3A4 substrate + 0.6444 64.44%
CYP2C9 substrate + 0.5908 59.08%
CYP2D6 substrate - 0.8424 84.24%
CYP3A4 inhibition - 0.9493 94.93%
CYP2C9 inhibition - 0.8235 82.35%
CYP2C19 inhibition - 0.8056 80.56%
CYP2D6 inhibition - 0.9218 92.18%
CYP1A2 inhibition - 0.8086 80.86%
CYP2C8 inhibition - 0.7563 75.63%
CYP inhibitory promiscuity - 0.9389 93.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5858 58.58%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9717 97.17%
Skin irritation - 0.8000 80.00%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5379 53.79%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.7068 70.68%
skin sensitisation - 0.8603 86.03%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6334 63.34%
Acute Oral Toxicity (c) III 0.5752 57.52%
Estrogen receptor binding + 0.7018 70.18%
Androgen receptor binding + 0.6540 65.40%
Thyroid receptor binding + 0.6149 61.49%
Glucocorticoid receptor binding + 0.5715 57.15%
Aromatase binding - 0.4915 49.15%
PPAR gamma + 0.6486 64.86%
Honey bee toxicity - 0.8868 88.68%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.6398 63.98%

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 99.32% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.40% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.90% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.45% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.24% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.84% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.31% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.96% 93.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 91.94% 83.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.15% 97.25%
CHEMBL1951 P21397 Monoamine oxidase A 90.37% 91.49%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.12% 98.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.54% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.40% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.29% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 86.37% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.61% 99.15%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.24% 93.03%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.08% 80.00%
CHEMBL5028 O14672 ADAM10 82.61% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.17% 97.14%
CHEMBL2535 P11166 Glucose transporter 82.09% 98.75%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.67% 94.80%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.16% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.12% 85.11%

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 77844232
LOTUS LTS0199132
wikiData Q104200044