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cespihypotin T

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 85e94c44-9584-48db-b8ba-710c20cbb620
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name (1R,7E,10S,11S)-10,11-dihydroxy-8,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-7-ene-6,12-dione
SMILES (Canonical) CC1=CC(=O)CC(=C)CCC2CCC(=O)C(C2(C)C)(C(C1)O)O
SMILES (Isomeric) C/C/1=C\C(=O)CC(=C)CC[C@@H]2CCC(=O)[C@](C2(C)C)([C@H](C1)O)O
InChI InChI=1S/C19H28O4/c1-12-5-6-14-7-8-16(21)19(23,18(14,3)4)17(22)11-13(2)10-15(20)9-12/h10,14,17,22-23H,1,5-9,11H2,2-4H3/b13-10+/t14-,17+,19-/m1/s1
InChI Key BGLFCTUQGKZUGQ-WFHDAKLFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H28O4
Molecular Weight 320.40 g/mol
Exact Mass 320.19875937 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 1.60

Synonyms

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(1R,7E,10S,11S)-10,11-dihydroxy-8,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-7-ene-6,12-dione
(1R,7E,10S,11S)-10,11-dihydroxy-8,15,15-trimethyl-4-methylidenebicyclo(9.3.1)pentadec-7-ene-6,12-dione
RefChem:124652
1114544-87-4
CHEMBL510203

2D Structure

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2D Structure of cespihypotin T

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 93.03% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.20% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.97% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.15% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.64% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.71% 85.14%
CHEMBL1871 P10275 Androgen Receptor 88.02% 96.43%
CHEMBL4040 P28482 MAP kinase ERK2 85.43% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.91% 96.09%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 83.04% 86.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.91% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.72% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.06% 93.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.80% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.50% 90.71%

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.
There are no matching plants.

Cross-Links

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PubChem 25147575
NPASS NPC79573
ChEMBL CHEMBL510203
LOTUS LTS0132995
wikiData Q104935609