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Asperterpene D

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 e4ff4ba8-08c6-4e3d-b254-4b6a607b8c58
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name methyl (1R,3S,5S,7S,10S,11R,19R)-13-hydroxy-5,7,11,15,15,19-hexamethyl-4-methylidene-6,9,12,16-tetraoxo-2,8-dioxapentacyclo[9.8.0.01,3.05,10.014,19]nonadec-13-ene-7-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H30O9/c1-11-17-26(34-17)22(4)10-9-12(27)21(2,3)14(22)13(28)16(29)24(26,6)15-18(30)35-25(7,20(32)33-8)19(31)23(11,15)5/h15,17,28H,1,9-10H2,2-8H3/t15-,17-,22+,23+,24-,25-,26+/m0/s1
InChI Key TUFJOFANNIXESE-QPEYRODOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H30O9
Molecular Weight 486.50 g/mol
Exact Mass 486.18898253 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 1.00

Synonyms

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methyl (1R,3S,5S,7S,10S,11R,19R)-13-hydroxy-5,7,11,15,15,19-hexamethyl-4-methylidene-6,9,12,16-tetraoxo-2,8-dioxapentacyclo[9.8.0.01,3.05,10.014,19]nonadec-13-ene-7-carboxylate
Methyl (1R,3S,5S,7S,10S,11R,19R)-13-hydroxy-5,7,11,15,15,19-hexamethyl-4-methylidene-6,9,12,16-tetraoxo-2,8-dioxapentacyclo(9.8.0.0,.0,.0,)nonadec-13-ene-7-carboxylic acid
methyl (1R,3S,5S,7S,10S,11R,19R)-13-hydroxy-5,7,11,15,15,19-hexamethyl-4-methylidene-6,9,12,16-tetraoxo-2,8-dioxapentacyclo(9.8.0.01,3.05,10.014,19)nonadec-13-ene-7-carboxylate
Methyl (1R,3S,5S,7S,10S,11R,19R)-13-hydroxy-5,7,11,15,15,19-hexamethyl-4-methylidene-6,9,12,16-tetraoxo-2,8-dioxapentacyclo[9.8.0.0,.0,.0,]nonadec-13-ene-7-carboxylic acid
RefChem:115080
CHEMBL4211731
CHEBI:210234
BDBM50459486

2D Structure

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2D Structure of Asperterpene D

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 98.65% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.74% 94.45%
CHEMBL301 P24941 Cyclin-dependent kinase 2 94.17% 91.23%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.13% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.00% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.36% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.20% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.23% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.78% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 85.10% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.70% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.80% 92.88%
CHEMBL2581 P07339 Cathepsin D 82.78% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.30% 91.24%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.18% 93.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.47% 92.62%

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 139590111
LOTUS LTS0094309
wikiData Q105264732