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Macrophorin B

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 6084d233-969f-4552-84a5-a785a6023de3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (1R,5R,6R)-1-[[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILES (Canonical) CC1(C2CCC(=C)C(C2(CCC1=O)C)CC34C(O3)C(C(=CC4=O)CO)O)C
SMILES (Isomeric) C[C@]12CCC(=O)C([C@@H]1CCC(=C)[C@@H]2C[C@]34[C@H](O3)[C@@H](C(=CC4=O)CO)O)(C)C
InChI InChI=1S/C22H30O5/c1-12-5-6-15-20(2,3)16(24)7-8-21(15,4)14(12)10-22-17(25)9-13(11-23)18(26)19(22)27-22/h9,14-15,18-19,23,26H,1,5-8,10-11H2,2-4H3/t14-,15-,18+,19+,21+,22-/m0/s1
InChI Key ZJZYSAJQOPJREK-MWQHCLGASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H30O5
Molecular Weight 374.50 g/mol
Exact Mass 374.20932405 g/mol
Topological Polar Surface Area (TPSA) 87.10 Ų
XlogP 1.40

Synonyms

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85764-12-1
5G6Q194375
UNII-5G6Q194375
(1R,2R,6R)-6-(((1S,4aR,8aR)-5,5,8a-Trimethyl-2-methylene-6-oxo-decalin-1-yl)methyl)-2-hydroxy-3-(hydroxymethyl)-7-oxabicyclo(4.1.0)hept-3-en-5-one
7-Oxabicyclo(4.1.0)hept-3-en-2-one, 1-((decahydro-5,5,8a-trimethyl-2-methylene-6-oxo-1-naphthalenyl)methyl)-5-hydroxy-4-(hydroxymethyl)-, (1R-(1alpha(1S*,4ar*,8ar*),5beta,6alpha))-
CHEBI:174964
DTXSID601099775
(1R,5R,6R)-1-[[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
(1R,5R,6R)-1-[[(1S,4aR,8aR)-Decahydro-5,5,8a-trimethyl-2-methylene-6-oxo-1-naphthalenyl]methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
7-OXABICYCLO(4.1.0)HEPT-3-EN-2-ONE, 1-((DECAHYDRO-5,5,8A-TRIMETHYL-2-METHYLENE-6-OXO-1-NAPHTHALENYL)METHYL)-5-HYDROXY-4-(HYDROXYMETHYL)-, (1R-(1.ALPHA.(1S*,4AR*,8AR*),5.BETA.,6.ALPHA.))-

2D Structure

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2D Structure of Macrophorin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 96.01% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 91.63% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.54% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.15% 97.09%
CHEMBL2581 P07339 Cathepsin D 87.90% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.88% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.08% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.64% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.36% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.92% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.19% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.99% 93.04%
CHEMBL1977 P11473 Vitamin D receptor 81.95% 99.43%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.18% 96.09%

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 101301308
LOTUS LTS0195588
wikiData Q105378307