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(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,9,10,12,12a,14,14a-dodecahydropicen-3-ol

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 29dc9523-a5b3-46f6-b7e3-b63f7eac9574
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
IUPAC Name (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,9,10,12,12a,14,14a-dodecahydropicen-3-ol
SMILES (Canonical) CC1(CCC2(C=CC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)CO)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C=C[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O
InChI InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,15,17,21-24,31-32H,9-14,16,18-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
InChI Key JYIGMRUPJXHQQZ-OSQDELBUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O2
Molecular Weight 440.70 g/mol
Exact Mass 440.365430770 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 7.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,9,10,12,12a,14,14a-dodecahydropicen-3-ol

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
CHEMBL226 P30542 Adenosine A1 receptor 96.12% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.27% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.51% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.27% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 91.15% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.73% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.65% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.87% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.69% 96.77%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.86% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.92% 94.45%
CHEMBL2581 P07339 Cathepsin D 82.47% 98.95%
CHEMBL1871 P10275 Androgen Receptor 82.36% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.10% 95.56%

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.
Aegiceras corniculatum

Cross-Links

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PubChem 15558421
LOTUS LTS0078665
wikiData Q105137024