[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E,6E)-deca-2,4,6-trienoate

Details

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Internal ID f988d8f4-edf1-4cb5-989f-e09a0c269f16
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E,6E)-deca-2,4,6-trienoate
SMILES (Canonical) CCCC=CC=CC=CC(=O)OC1C(C23C4C=C(C(=O)C4(C(C5(C(C2C6C1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C
SMILES (Isomeric) CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@]23[C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]2[C@@H]6[C@]1(O[C@@](O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C
InChI InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37-/m1/s1
InChI Key NEIGQRKMHFDLTK-WHXQJPIOSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C37H42O10
Molecular Weight 646.70 g/mol
Exact Mass 646.27779753 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 4.20

Synonyms

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[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E,6E)-deca-2,4,6-trienoate

2D Structure

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2D Structure of [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E,6E)-deca-2,4,6-trienoate

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
CHEMBL4040 P28482 MAP kinase ERK2 99.87% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.68% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.17% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.92% 94.62%
CHEMBL2581 P07339 Cathepsin D 94.35% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.18% 96.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.78% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.69% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.70% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.14% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 86.87% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 85.10% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.46% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.73% 99.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.73% 83.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.10% 92.32%

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.
Daphne acutiloba
Daphne mezereum
Thymelaea hirsuta

Cross-Links

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PubChem 101281330
LOTUS LTS0016739
wikiData Q105177951