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[(1R,3R,4S,5R,8S,9R,10R,11S,14S,16S,17R,18R,19R)-4,18-diacetyloxy-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] (2S)-2-methylbutanoate

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 089baf06-5806-452b-be29-8a41b5041469
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
IUPAC Name [(1R,3R,4S,5R,8S,9R,10R,11S,14S,16S,17R,18R,19R)-4,18-diacetyloxy-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] (2S)-2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1CC23C4C5CC67C2(C(C(C(C6(C3N5CC4(C1OC(=O)C)C)O)O)C(=C)C7)O)OC(=O)C
SMILES (Isomeric) CC[C@H](C)C(=O)O[C@@H]1C[C@]23[C@@H]4[C@@H]5C[C@]67[C@]2([C@@H]([C@H]([C@H]([C@@]6([C@H]3N5C[C@@]4([C@@H]1OC(=O)C)C)O)O)C(=C)C7)O)OC(=O)C
InChI InChI=1S/C29H39NO9/c1-7-12(2)23(35)38-17-10-27-19-16-9-26-8-13(3)18(21(34)29(26,27)39-15(5)32)20(33)28(26,36)24(27)30(16)11-25(19,6)22(17)37-14(4)31/h12,16-22,24,33-34,36H,3,7-11H2,1-2,4-6H3/t12-,16-,17+,18-,19+,20+,21+,22+,24-,25-,26-,27+,28-,29-/m0/s1
InChI Key NGOALRAWGUHGGI-IWPHOULMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H39NO9
Molecular Weight 545.60 g/mol
Exact Mass 545.26248182 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 0.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3R,4S,5R,8S,9R,10R,11S,14S,16S,17R,18R,19R)-4,18-diacetyloxy-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] (2S)-2-methylbutanoate

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 98.38% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.34% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.79% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 96.04% 90.17%
CHEMBL2581 P07339 Cathepsin D 94.01% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.72% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 86.25% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.17% 93.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.83% 97.28%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.58% 95.89%
CHEMBL4208 P20618 Proteasome component C5 82.98% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.91% 91.07%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.83% 97.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.78% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.32% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.04% 89.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.71% 82.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.37% 97.14%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.21% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.04% 94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162997522
LOTUS LTS0202508
wikiData Q103816472