(2R,4aS,8S,8aR)-8-[2-(6,7-dihydroxy-2,5-dimethylnaphthalen-1-yl)ethyl]-2,4a,8-trimethyl-7-methylidene-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxylic acid

Details

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Internal ID 8ad503c2-da85-4dfa-b2c4-852e7a223e61
Taxonomy Benzenoids > Naphthalenes > Naphthols and derivatives
IUPAC Name (2R,4aS,8S,8aR)-8-[2-(6,7-dihydroxy-2,5-dimethylnaphthalen-1-yl)ethyl]-2,4a,8-trimethyl-7-methylidene-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxylic acid
SMILES (Canonical) CC1=C(C2=CC(=C(C(=C2C=C1)C)O)O)CCC3(C4CC(CCC4(CCC3=C)C)(C)C(=O)O)C
SMILES (Isomeric) CC1=C(C2=CC(=C(C(=C2C=C1)C)O)O)CC[C@]3([C@@H]4C[C@](CC[C@@]4(CCC3=C)C)(C)C(=O)O)C
InChI InChI=1S/C29H38O4/c1-17-7-8-21-19(3)25(31)23(30)15-22(21)20(17)10-12-29(6)18(2)9-11-27(4)13-14-28(5,26(32)33)16-24(27)29/h7-8,15,24,30-31H,2,9-14,16H2,1,3-6H3,(H,32,33)/t24-,27+,28-,29-/m1/s1
InChI Key ZMBNMIOJXQJKNU-AKJWSFQKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38O4
Molecular Weight 450.60 g/mol
Exact Mass 450.27700969 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 7.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,4aS,8S,8aR)-8-[2-(6,7-dihydroxy-2,5-dimethylnaphthalen-1-yl)ethyl]-2,4a,8-trimethyl-7-methylidene-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxylic acid

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 99.30% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.88% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.31% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.77% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.33% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.97% 91.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.48% 92.94%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.60% 89.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.54% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.05% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.67% 95.89%
CHEMBL2916 O14746 Telomerase reverse transcriptase 80.51% 90.00%
CHEMBL233 P35372 Mu opioid receptor 80.25% 97.93%

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.
Celastrus orbiculatus

Cross-Links

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PubChem 56958611
LOTUS LTS0074562
wikiData Q105379328