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Macrophorin 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 9777277e-9cc4-4c06-9b4b-176382b8cdd3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name 3-[[(1R,2R,6R)-6-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-oxopropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H34O7/c1-14-6-7-17-23(2,3)8-5-9-24(17,4)16(14)12-25-18(26)10-15(21(30)22(25)32-25)13-31-20(29)11-19(27)28/h10,16-17,21-22,30H,1,5-9,11-13H2,2-4H3,(H,27,28)/t16-,17-,21+,22+,24+,25-/m0/s1
InChI Key SRCFAZGFCQQNCT-QNRNBLPNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H34O7
Molecular Weight 446.50 g/mol
Exact Mass 446.23045342 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.20
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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3-[[(1R,2R,6R)-6-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-oxopropanoic acid
3-(((1R,2R,6R)-6-(((1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl)-2-hydroxy-5-oxo-7-oxabicyclo(4.1.0)hept-3-en-3-yl)methoxy)-3-oxopropanoic acid
3-(((1R,2R,6R)-6-(((1S,4as,8as)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methyl)-2-hydroxy-5-oxo-7-oxabicyclo(4.1.0)hept-3-en-3-yl)methoxy)-3-oxopropanoate
3-{[(1R,2R,6R)-6-{[(1S,4as,8as)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy}-3-oxopropanoate
RefChem:155006
CHEBI:198813

2D Structure

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2D Structure of Macrophorin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9685 96.85%
Caco-2 - 0.7582 75.82%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7891 78.91%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8134 81.34%
OATP1B3 inhibitior + 0.9225 92.25%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6183 61.83%
BSEP inhibitior + 0.7164 71.64%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.6676 66.76%
CYP3A4 substrate + 0.6949 69.49%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8993 89.93%
CYP3A4 inhibition - 0.5526 55.26%
CYP2C9 inhibition + 0.5181 51.81%
CYP2C19 inhibition - 0.7347 73.47%
CYP2D6 inhibition - 0.9376 93.76%
CYP1A2 inhibition - 0.7142 71.42%
CYP2C8 inhibition + 0.6656 66.56%
CYP inhibitory promiscuity - 0.9213 92.13%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6789 67.89%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.8900 89.00%
Skin irritation - 0.5646 56.46%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4271 42.71%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5956 59.56%
skin sensitisation - 0.8167 81.67%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5934 59.34%
Acute Oral Toxicity (c) III 0.5082 50.82%
Estrogen receptor binding + 0.8220 82.20%
Androgen receptor binding + 0.7019 70.19%
Thyroid receptor binding - 0.5275 52.75%
Glucocorticoid receptor binding + 0.8386 83.86%
Aromatase binding + 0.7510 75.10%
PPAR gamma + 0.6453 64.53%
Honey bee toxicity - 0.8107 81.07%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9960 99.60%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.98% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.40% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 91.96% 90.17%
CHEMBL2581 P07339 Cathepsin D 90.94% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.47% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.06% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.25% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.07% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.87% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.78% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.05% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.01% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.30% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.99% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.73% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.68% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.62% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.06% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.57% 96.61%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.01% 91.07%

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 100920626
LOTUS LTS0110515
wikiData Q75063243