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(+)-Heliannuol 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 61f3918d-2abe-4421-b721-2f5a035e0c08
Taxonomy Organoheterocyclic compounds > Benzoxepines
IUPAC Name (2R,5R)-2-(2-hydroxypropan-2-yl)-5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol
SMILES (Canonical) CC1CCC(OC2=C1C=C(C(=C2)C)O)C(C)(C)O
SMILES (Isomeric) C[C@@H]1CC[C@@H](OC2=C1C=C(C(=C2)C)O)C(C)(C)O
InChI InChI=1S/C15H22O3/c1-9-5-6-14(15(3,4)17)18-13-7-10(2)12(16)8-11(9)13/h7-9,14,16-17H,5-6H2,1-4H3/t9-,14-/m1/s1
InChI Key BIIJJHXLFCDTIZ-YMTOWFKASA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O3
Molecular Weight 250.33 g/mol
Exact Mass 250.15689456 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 3.00

Synonyms

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DTXSID701134726
(2R,5R)-2,3,4,5-Tetrahydro-7-hydroxy-alpha,alpha,5,8-tetramethyl-1-benzoxepin-2-methanol
(2R,5R)-2-(2-Hydroxypropan-2-yl)-5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol

2D Structure

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2D Structure of (+)-Heliannuol 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 96.24% 91.11%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 90.33% 90.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.15% 92.94%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.84% 93.40%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.67% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.31% 95.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.25% 90.24%
CHEMBL3401 O75469 Pregnane X receptor 85.83% 94.73%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.41% 93.65%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.92% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.35% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.30% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.26% 100.00%
CHEMBL2581 P07339 Cathepsin D 82.72% 98.95%
CHEMBL4581 P52732 Kinesin-like protein 1 82.63% 93.18%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.92% 86.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.39% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.65% 95.89%

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.
Helianthus annuus

Cross-Links

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PubChem 11436638
LOTUS LTS0072827
wikiData Q104403110