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Hatomamicin

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 732b93eb-3b73-499f-987c-851080f7ed08
Taxonomy Organoheterocyclic compounds > Oxazepines > 1,4-oxazepines
IUPAC Name 6-[(E,1E)-5-hydroxy-2-methyl-1-(2-oxa-6-azatricyclo[5.3.0.01,3]deca-6,8-dien-10-ylidene)hept-2-en-4-yl]oxy-2-methyloxan-3-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H31NO5/c1-4-16(24)18(27-21-8-6-17(25)14(3)26-21)12-13(2)11-15-5-7-19-22(15)20(28-22)9-10-23-19/h5,7,11-12,14,16-18,20-21,24-25H,4,6,8-10H2,1-3H3/b13-12+,15-11+
InChI Key YYNGBCGFVNIEML-GLZRVVIGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C22H31NO5
Molecular Weight 389.50 g/mol
Exact Mass 389.22022309 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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YL-0358M-A
116290-93-8
RefChem:145338
2H-Pyran-3-ol, 6-((4-(2,3-dihydrocyclopent(b)oxireno(c)pyridin-7(1aH)-ylidene)-1-(1-hydroxypropyl)-3-methyl-2-butenyl)oxy)tetrahydro-2-methyl-, (2R-(2alpha,3alpha,6alpha(1R*(S*),2Z,4E(1aS*,7aR*))))-
2H-Pyran-3-ol, 6-((4-(2,3-dihydrocyclopent(b)oxireno(c)pyridin-7(1aH)-ylidene)-1-(1-hydroxypropyl)-2-methyl-2-butenyl)oxy)tetrahydro-2-methyl-
6-[(E,1E)-5-hydroxy-2-methyl-1-(2-oxa-6-azatricyclo[5.3.0.01,3]deca-6,8-dien-10-ylidene)hept-2-en-4-yl]oxy-2-methyloxan-3-ol
Yl 0358M A
SCHEMBL30496138

2D Structure

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2D Structure of Hatomamicin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9141 91.41%
Caco-2 - 0.5968 59.68%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.4729 47.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8762 87.62%
OATP1B3 inhibitior + 0.9394 93.94%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.7762 77.62%
P-glycoprotein inhibitior - 0.5960 59.60%
P-glycoprotein substrate + 0.6170 61.70%
CYP3A4 substrate + 0.6631 66.31%
CYP2C9 substrate - 0.8098 80.98%
CYP2D6 substrate - 0.8420 84.20%
CYP3A4 inhibition - 0.8338 83.38%
CYP2C9 inhibition - 0.8004 80.04%
CYP2C19 inhibition - 0.7830 78.30%
CYP2D6 inhibition - 0.8837 88.37%
CYP1A2 inhibition - 0.7736 77.36%
CYP2C8 inhibition + 0.4626 46.26%
CYP inhibitory promiscuity - 0.7214 72.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5660 56.60%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9742 97.42%
Skin irritation - 0.7204 72.04%
Skin corrosion - 0.9086 90.86%
Ames mutagenesis - 0.5324 53.24%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5144 51.44%
skin sensitisation - 0.7823 78.23%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7315 73.15%
Acute Oral Toxicity (c) III 0.5547 55.47%
Estrogen receptor binding + 0.7601 76.01%
Androgen receptor binding + 0.5653 56.53%
Thyroid receptor binding + 0.5616 56.16%
Glucocorticoid receptor binding + 0.7188 71.88%
Aromatase binding + 0.5624 56.24%
PPAR gamma - 0.4873 48.73%
Honey bee toxicity - 0.7381 73.81%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.5790 57.90%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.35% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.38% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.85% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.89% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 90.89% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.95% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.71% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.04% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.04% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.79% 93.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.71% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.66% 93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 6449924
LOTUS LTS0063101
wikiData Q105368775