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Penicitrinol 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 dd81136f-ec70-485e-9574-c3d89a0ed141
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxasteroids and derivatives
IUPAC Name (1R,6S,7R,9R,17S,18R)-14-hydroxy-9-methoxy-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.02,10.05,9.016,20]icosa-2(10),4,12(20),13,15-pentaen-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H28O6/c1-9-13(5)28-22-18-16(8-15(25)11(3)17(9)18)29-23-19(22)21(26)12(4)20-10(2)14(6)30-24(20,23)27-7/h8-10,13-14,22,25H,1-7H3/t9-,10-,13-,14-,22-,24-/m1/s1
InChI Key YWUROUQKOJZPEJ-ZPLCETTNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C24H28O6
Molecular Weight 412.50 g/mol
Exact Mass 412.18858861 g/mol
Topological Polar Surface Area (TPSA) 74.20 Ų
XlogP 2.50

Synonyms

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CHEMBL458573
CHEBI:191934
(1R,6S,7R,9R,17S,18R)-14-hydroxy-9-methoxy-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.0(2,10).0(5,9).0(16,20)]icosa-2(10),4,12(20),13,15-pentaen-3-one
(1R,6S,7R,9R,17S,18R)-14-hydroxy-9-methoxy-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.02,10.05,9.016,20]icosa-2(10),4,12(20),13,15-pentaen-3-one
(2R,3S,5bR,7R,8S,12bR)-10-hydroxy-12b-methoxy-2,3,4,7,8,9-hexamethyl-2,3,5b,7,8,12b-hexahydro-5H-furo[3,2-c]pyrano[4,3,2-kl]xanthen-5-one

2D Structure

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2D Structure of Penicitrinol 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 98.14% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 95.66% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.79% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.48% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 92.29% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.76% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.37% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.62% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.03% 93.40%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.62% 92.94%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.20% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.10% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.76% 90.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.04% 93.99%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.63% 90.24%
CHEMBL1937 Q92769 Histone deacetylase 2 81.52% 94.75%
CHEMBL4208 P20618 Proteasome component C5 80.41% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.06% 91.19%

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 24862577
LOTUS LTS0052864
wikiData Q77563485