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(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11S,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

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 4e0278cf-92b4-4bfa-a9ba-e380787ce13a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11S,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)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(C[C@@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@H]2[C@H]1C)C)C(=O)O
InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20+,21-,22-,23-,24-,26+,27+,28-,29-,30+/m1/s1
InChI Key JXSVIVRDWWRQRT-WGPQBZISSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O5
Molecular Weight 488.70 g/mol
Exact Mass 488.35017463 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 5.70

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,8aR,9R,10S,11S,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.40% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.82% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.81% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.38% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.48% 100.00%
CHEMBL2581 P07339 Cathepsin D 80.68% 98.95%
CHEMBL2916 O14746 Telomerase reverse transcriptase 80.62% 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.
Nepeta hindostana

Cross-Links

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PubChem 163077774
LOTUS LTS0027782
wikiData Q105136772