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Nehipetol

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 9ef27295-d388-49c3-bdad-fe1ff26caf62
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
IUPAC Name (8S,8aS)-8-hydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one
SMILES (Canonical) CC1=C2C(=O)C3=C(CC2(C(CC1)O)C)OC=C3C
SMILES (Isomeric) CC1=C2C(=O)C3=C(C[C@@]2([C@H](CC1)O)C)OC=C3C
InChI InChI=1S/C15H18O3/c1-8-4-5-11(16)15(3)6-10-12(9(2)7-18-10)14(17)13(8)15/h7,11,16H,4-6H2,1-3H3/t11-,15+/m0/s1
InChI Key PFIXJSCFTAVWBW-XHDPSFHLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H18O3
Molecular Weight 246.30 g/mol
Exact Mass 246.125594432 g/mol
Topological Polar Surface Area (TPSA) 50.40 Ų
XlogP 2.00

Synonyms

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17015-43-9
Nehipetol
(8S)-7,8,8a,9-Tetrahydro-8-hydroxy-3,5,8aalpha-trimethylnaphtho[2,3-b]furan-4(6H)-one
V7952LU6NQ
DTXSID901318601
HY-119735
CS-0077898
10alpha-Eudesma-4,7,11-trien-6-one, 8,12-epoxy-1alpha-hydroxy-, (+)-
(8S,8aS)-7,8,8a,9-Tetrahydro-8-hydroxy-3,5,8a-trimethylnaphtho[2,3-b]furan-4(6H)-one
(8S,8aS)-8-hydroxy-3,5,8a-trimethyl-4H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-one
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Nehipetol

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.89% 96.38%
CHEMBL2581 P07339 Cathepsin D 94.65% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.45% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.01% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.16% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.06% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.87% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.29% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.11% 93.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.94% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.56% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.15% 95.89%
CHEMBL1871 P10275 Androgen Receptor 80.63% 96.43%

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.
Curcuma zedoaria

Cross-Links

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PubChem 101289704
LOTUS LTS0204636
wikiData Q105207779