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Daphmanidin E

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 677ae94b-248f-4070-b54c-ad8dfcbf3da9
Taxonomy Organoheterocyclic compounds > Indoles and derivatives
IUPAC Name methyl (1R,5S,6R,9R,10S,20R)-9-(acetyloxymethyl)-20-hydroxy-5-methyl-3-azahexacyclo[11.5.1.16,10.01,9.02,6.016,19]icosa-2,13(19),16-triene-17-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H31NO5/c1-13-11-26-22-24(13)9-8-23(12-31-14(2)27)18(20(24)28)7-5-15-4-6-16-17(21(29)30-3)10-25(22,23)19(15)16/h13,18,20,28H,4-12H2,1-3H3/t13-,18-,20-,23-,24+,25+/m1/s1
InChI Key KCRZOEFHAZOKQB-HMLMFSKASA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C25H31NO5
Molecular Weight 425.50 g/mol
Exact Mass 425.22022309 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 0.60
Atomic LogP (AlogP) 3.14
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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RefChem:919646
877257-02-8
Daphmanidins E
methyl (1R,5S,6R,9R,10S,20R)-9-(acetyloxymethyl)-20-hydroxy-5-methyl-3-azahexacyclo[11.5.1.16,10.01,9.02,6.016,19]icosa-2,13(19),16-triene-17-carboxylate
(+)-Daphmanidin E
CHEMBL481252
CHEBI:188615
InChI=1/C25H31NO5/c1-13-11-26-22-24(13)9-8-23(12-31-14(2)27)18(20(24)28)7-5-15-4-6-16-17(21(29)30-3)10-25(22,23)19(15)16/h13,18,20,28H,4-12H2,1-3H3/t13?,18?,20?,23-,24+,25+/m1/s

2D Structure

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2D Structure of Daphmanidin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9508 95.08%
Caco-2 + 0.5630 56.30%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8118 81.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8928 89.28%
OATP1B3 inhibitior + 0.9279 92.79%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5771 57.71%
BSEP inhibitior + 0.8144 81.44%
P-glycoprotein inhibitior - 0.6110 61.10%
P-glycoprotein substrate + 0.5883 58.83%
CYP3A4 substrate + 0.7120 71.20%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8917 89.17%
CYP3A4 inhibition - 0.8078 80.78%
CYP2C9 inhibition - 0.6645 66.45%
CYP2C19 inhibition - 0.7306 73.06%
CYP2D6 inhibition - 0.8644 86.44%
CYP1A2 inhibition - 0.6356 63.56%
CYP2C8 inhibition + 0.5687 56.87%
CYP inhibitory promiscuity - 0.7479 74.79%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5510 55.10%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.8033 80.33%
Skin irritation - 0.7183 71.83%
Skin corrosion - 0.9256 92.56%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4407 44.07%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5484 54.84%
skin sensitisation - 0.8312 83.12%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6428 64.28%
Acute Oral Toxicity (c) III 0.6176 61.76%
Estrogen receptor binding + 0.8890 88.90%
Androgen receptor binding + 0.7447 74.47%
Thyroid receptor binding - 0.5259 52.59%
Glucocorticoid receptor binding + 0.8706 87.06%
Aromatase binding + 0.6976 69.76%
PPAR gamma + 0.6260 62.60%
Honey bee toxicity - 0.7912 79.12%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9779 97.79%

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 99.16% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.22% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.74% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.94% 91.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.66% 94.33%
CHEMBL5028 O14672 ADAM10 86.59% 97.50%
CHEMBL299 P17252 Protein kinase C alpha 85.92% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.50% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 85.18% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.09% 97.25%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 83.96% 98.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.44% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.24% 100.00%
CHEMBL2581 P07339 Cathepsin D 82.76% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.75% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.57% 95.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.47% 96.90%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.02% 97.53%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.98% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.97% 96.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.50% 91.65%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.21% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.73% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.71% 94.00%

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 11663841
LOTUS LTS0232278
wikiData Q105138911