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Heimidine

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 0093b4b5-b83a-4e43-b6c6-75464bee5977
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,13S,17S,19S)-9,13-dihydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one
SMILES (Canonical) COC1=C(C=C2C(=C1)C3CC(CC4N3CCCC4)OC(=O)CC(C5=CC2=C(C=C5)O)O)OC
SMILES (Isomeric) COC1=C(C=C2C(=C1)[C@@H]3C[C@H](C[C@H]4N3CCCC4)OC(=O)C[C@@H](C5=CC2=C(C=C5)O)O)OC
InChI InChI=1S/C26H31NO6/c1-31-24-12-18-19(13-25(24)32-2)21-11-17(10-16-5-3-4-8-27(16)21)33-26(30)14-23(29)15-6-7-22(28)20(18)9-15/h6-7,9,12-13,16-17,21,23,28-29H,3-5,8,10-11,14H2,1-2H3/t16-,17-,21-,23-/m0/s1
InChI Key AZYBQXPITOLDBL-PUEVPBCXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H31NO6
Molecular Weight 453.50 g/mol
Exact Mass 453.21513771 g/mol
Topological Polar Surface Area (TPSA) 88.50 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.11
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Heimidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7998 79.98%
Caco-2 + 0.5878 58.78%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6601 66.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8430 84.30%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6099 60.99%
BSEP inhibitior + 0.9799 97.99%
P-glycoprotein inhibitior + 0.7920 79.20%
P-glycoprotein substrate + 0.5721 57.21%
CYP3A4 substrate + 0.6980 69.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5000 50.00%
CYP3A4 inhibition - 0.8873 88.73%
CYP2C9 inhibition - 0.9486 94.86%
CYP2C19 inhibition - 0.7336 73.36%
CYP2D6 inhibition - 0.6200 62.00%
CYP1A2 inhibition - 0.5696 56.96%
CYP2C8 inhibition + 0.4839 48.39%
CYP inhibitory promiscuity - 0.9376 93.76%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6100 61.00%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9646 96.46%
Skin irritation - 0.8132 81.32%
Skin corrosion - 0.9624 96.24%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6675 66.75%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5959 59.59%
skin sensitisation - 0.8818 88.18%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5149 51.49%
Acute Oral Toxicity (c) III 0.6903 69.03%
Estrogen receptor binding + 0.6753 67.53%
Androgen receptor binding + 0.7541 75.41%
Thyroid receptor binding + 0.5408 54.08%
Glucocorticoid receptor binding + 0.8293 82.93%
Aromatase binding + 0.5658 56.58%
PPAR gamma + 0.5240 52.40%
Honey bee toxicity - 0.7900 79.00%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6051 60.51%
Fish aquatic toxicity - 0.3959 39.59%

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 97.28% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.65% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.59% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.08% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.95% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.32% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.25% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.97% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.70% 90.71%
CHEMBL2535 P11166 Glucose transporter 89.05% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.25% 91.11%
CHEMBL1902 P62942 FK506-binding protein 1A 87.75% 97.05%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.45% 93.03%
CHEMBL3438 Q05513 Protein kinase C zeta 86.47% 88.48%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.93% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.53% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.96% 97.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.91% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 83.90% 91.49%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.44% 99.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.77% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.43% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.88% 96.00%
CHEMBL4208 P20618 Proteasome component C5 81.62% 90.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.15% 97.28%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 80.02% 82.67%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.00% 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.
Eclipta prostrata
Heimia apetala
Heimia salicifolia

Cross-Links

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PubChem 102192794
NPASS NPC77382
LOTUS LTS0201999
wikiData Q104251274