Daphmacromine I

Details

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Internal ID 45962d26-72bb-4ed9-97ac-6d35e47c0899
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name methyl (1'R,5'S,11'R,12'R)-6-ethyl-3'-methyl-9'-oxospiro[2,4-dihydropyran-3,15'-3-azatetracyclo[6.5.1.11,5.011,14]pentadec-8(14)-ene]-12'-carboxylate
SMILES (Canonical) CCC1=CCC2(CO1)C3CCC4=C5C2(CC(C5CC4=O)C(=O)OC)CN(C3)C
SMILES (Isomeric) CCC1=CCC2(CO1)[C@@H]3CCC4=C5[C@@]2(C[C@H]([C@H]5CC4=O)C(=O)OC)CN(C3)C
InChI InChI=1S/C23H31NO4/c1-4-15-7-8-22(13-28-15)14-5-6-16-19(25)9-17-18(21(26)27-3)10-23(22,20(16)17)12-24(2)11-14/h7,14,17-18H,4-6,8-13H2,1-3H3/t14-,17-,18-,22?,23-/m1/s1
InChI Key UTUJKBUHRNZPHE-JBQDNCEHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H31NO4
Molecular Weight 385.50 g/mol
Exact Mass 385.22530847 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.11
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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CHEMBL2062993

2D Structure

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2D Structure of Daphmacromine I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9107 91.07%
Caco-2 + 0.7877 78.77%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5597 55.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8930 89.30%
OATP1B3 inhibitior + 0.9566 95.66%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9264 92.64%
P-glycoprotein inhibitior - 0.5106 51.06%
P-glycoprotein substrate + 0.5575 55.75%
CYP3A4 substrate + 0.6815 68.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8236 82.36%
CYP3A4 inhibition - 0.6295 62.95%
CYP2C9 inhibition - 0.8673 86.73%
CYP2C19 inhibition - 0.8694 86.94%
CYP2D6 inhibition - 0.8762 87.62%
CYP1A2 inhibition - 0.8575 85.75%
CYP2C8 inhibition - 0.6262 62.62%
CYP inhibitory promiscuity - 0.8271 82.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4855 48.55%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9323 93.23%
Skin irritation - 0.7762 77.62%
Skin corrosion - 0.9183 91.83%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8082 80.82%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8215 82.15%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.6648 66.48%
Acute Oral Toxicity (c) III 0.6122 61.22%
Estrogen receptor binding + 0.6985 69.85%
Androgen receptor binding + 0.6711 67.11%
Thyroid receptor binding - 0.5818 58.18%
Glucocorticoid receptor binding + 0.7655 76.55%
Aromatase binding + 0.5244 52.44%
PPAR gamma - 0.5527 55.27%
Honey bee toxicity - 0.7867 78.67%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8624 86.24%

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 98.93% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.04% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.67% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.74% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.65% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.40% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.10% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.05% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 86.63% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.78% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.37% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.97% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.61% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.45% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.35% 99.17%

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.
Daphniphyllum macropodum

Cross-Links

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PubChem 70692817
LOTUS LTS0225925
wikiData Q105279107