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(1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione

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 c9f2d3b2-1d96-47a0-915d-8cde864893b3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H56O4/c1-24(2)28-11-10-25(3)41-15-14-26(4)42(41,22-28)45-32-20-30-35(27(5)36(32)46-41)31(44)21-34-38(30,7)17-19-39(8)33-13-12-29(43)23-37(33,6)16-18-40(34,39)9/h14,20,25,28,33-34H,1,10-13,15-19,21-23H2,2-9H3/t25-,28-,33-,34+,37-,38-,39-,40+,41+,42+/m0/s1
InChI Key BFMIALGEXJWOGF-LIIFAHISSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H56O4
Molecular Weight 624.90 g/mol
Exact Mass 624.41786026 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 9.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,6R,9S,10S,15S,18R,19S,26R,27S,30S)-6,9,15,18,23,27,32-heptamethyl-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,22,32-tetraene-13,21-dione

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 99.22% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.59% 92.94%
CHEMBL2581 P07339 Cathepsin D 95.55% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.56% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.48% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.91% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.61% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.42% 94.45%
CHEMBL1871 P10275 Androgen Receptor 90.36% 96.43%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.79% 93.40%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.41% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.31% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.23% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.21% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.28% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.07% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.75% 95.89%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.74% 86.00%
CHEMBL4208 P20618 Proteasome component C5 84.21% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.91% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 82.54% 91.49%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.49% 91.07%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.42% 82.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.33% 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 162908486
LOTUS LTS0156617
wikiData Q104934474