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(1S,3E,7E,11E,15R,21S)-21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-17,22-dioxapentacyclo[16.10.1.01,21.015,19.023,28]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-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 c153e02a-da6c-4c19-ad34-db99ccb857ef
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1S,3E,7E,11E,15R,21S)-21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-17,22-dioxapentacyclo[16.10.1.01,21.015,19.023,28]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione
SMILES (Canonical) CC1=CCCC(=CCC23C4=C(C=C(C(=C4CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O)O)OC2(C(=O)C5=C(C3=O)OC(C5CCC(=CCC1)C)(C)C)O)C
SMILES (Isomeric) C/C/1=C\CC/C(=C/C[C@@]23C4=C(C=C(C(=C4C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O)O[C@@]2(C(=O)C5=C(C3=O)OC([C@@H]5CC/C(=C/CC1)/C)(C)C)O)/C
InChI InChI=1S/C52H70O7/c1-33(2)16-11-17-34(3)18-12-19-35(4)20-13-23-37(6)26-28-40-45-43(32-42(53)46(40)54)58-52(57)48(55)44-41-29-27-38(7)24-14-21-36(5)22-15-25-39(8)30-31-51(45,52)49(56)47(44)59-50(41,9)10/h16,18,20,22,24,26,30,32,41,53-54,57H,11-15,17,19,21,23,25,27-29,31H2,1-10H3/b34-18+,35-20+,36-22+,37-26+,38-24+,39-30+/t41-,51+,52-/m1/s1
InChI Key AEBYYCGUHSOWGE-OOGAADLMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H70O7
Molecular Weight 807.10 g/mol
Exact Mass 806.51215457 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 11.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3E,7E,11E,15R,21S)-21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-17,22-dioxapentacyclo[16.10.1.01,21.015,19.023,28]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-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 99.85% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.99% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.89% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.62% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.03% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.14% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.93% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.69% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.19% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.95% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.94% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 88.39% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.95% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.90% 92.94%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.39% 93.40%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.75% 99.15%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.59% 92.08%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.05% 85.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.80% 91.24%
CHEMBL4208 P20618 Proteasome component C5 80.34% 90.00%

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 24796674
LOTUS LTS0165786
wikiData Q104909953