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Kobiin

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 99ba20f0-0346-49b9-9560-c56f24726e7f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
IUPAC Name (1R,2Z,4E,6S,8Z,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol
SMILES (Canonical) CC1=CCCC(=C)CCC2(CC(C(C2C=CC(=CC(C1)O)CO)C(C)C)O)C
SMILES (Isomeric) C/C/1=C/CCC(=C)CC[C@@]2(C[C@H]([C@@H]([C@H]2/C=C\C(=C/[C@H](C1)O)\CO)C(C)C)O)C
InChI InChI=1S/C25H40O3/c1-17(2)24-22-10-9-20(16-26)14-21(27)13-19(4)8-6-7-18(3)11-12-25(22,5)15-23(24)28/h8-10,14,17,21-24,26-28H,3,6-7,11-13,15-16H2,1-2,4-5H3/b10-9-,19-8-,20-14+/t21-,22+,23+,24+,25+/m0/s1
InChI Key INZNBTRIPSMDBL-UCARPSNNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40O3
Molecular Weight 388.60 g/mol
Exact Mass 388.29774513 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 4.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Kobiin

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.48% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.20% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.84% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.69% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.11% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 88.65% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.22% 95.89%
CHEMBL1977 P11473 Vitamin D receptor 85.57% 99.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.03% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 83.40% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.31% 100.00%
CHEMBL1871 P10275 Androgen Receptor 83.26% 96.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.14% 100.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.02% 97.56%
CHEMBL299 P17252 Protein kinase C alpha 81.05% 98.03%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.36% 97.23%
CHEMBL1937 Q92769 Histone deacetylase 2 80.11% 94.75%

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 139586972
LOTUS LTS0078768
wikiData Q77518477