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(1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde

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 741944eb-c3ab-438d-9009-e88920e63399
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C=O
SMILES (Isomeric) C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C=O
InChI InChI=1S/C30H48O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,18-20,22-25,32H,9-17H2,1-7H3/t19-,20+,22-,23-,24+,25+,27+,28-,29-,30-/m1/s1
InChI Key VLFUANNVMXKBPF-QUMVNEPESA-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) 37.30 Ų
XlogP 7.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.12% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.04% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.79% 100.00%
CHEMBL2581 P07339 Cathepsin D 87.72% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 86.03% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 85.99% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.62% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.05% 97.09%
CHEMBL2916 O14746 Telomerase reverse transcriptase 81.09% 90.00%

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.
Cornus kousa

Cross-Links

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PubChem 162867393
LOTUS LTS0079035
wikiData Q105288361