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Alnusdiol

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 66edfd18-5838-49c3-8e30-169d334b91ab
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,meta-bridged biphenyls
IUPAC Name tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,11,17-tetrol
SMILES (Canonical) C1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(CC1O)O)O
SMILES (Isomeric) C1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(CC1O)O)O
InChI InChI=1S/C19H22O4/c20-14-5-1-12-3-7-18(22)16(9-12)17-10-13(4-8-19(17)23)2-6-15(21)11-14/h3-4,7-10,14-15,20-23H,1-2,5-6,11H2
InChI Key YWQBDYGHWGZJOM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H22O4
Molecular Weight 314.40 g/mol
Exact Mass 314.15180918 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 3.00

Synonyms

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56973-51-4
tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,11,17-tetrol
DTXSID50563195
AKOS032948265
Tricyclo[12.3.1.1~2,6~]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,11,17-tetrol

2D Structure

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2D Structure of Alnusdiol

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 97.64% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 90.77% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.81% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.67% 92.94%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.88% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.92% 96.09%
CHEMBL3438 Q05513 Protein kinase C zeta 85.48% 88.48%
CHEMBL226 P30542 Adenosine A1 receptor 84.08% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.00% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.07% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.99% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.65% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.10% 100.00%

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.
Alnus japonica
Betula maximowicziana
Casuarina junghuhniana

Cross-Links

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PubChem 14704508
LOTUS LTS0161250
wikiData Q82447568