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4,9,33-Trihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone

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 9c18a540-d1f8-4721-8bd7-5a9cb98c4f1b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 4,9,33-trihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone
SMILES (Canonical) CC1=CCOC(=O)CCC(=O)OCC2=C3CC4C(C5CC5C4(COC1=O)O)(C6C3(C7=C8C(C9CC9C8(C6)O)(C(C1(C7=C(C(=O)O1)C)OC)O)C)OC2=O)C
SMILES (Isomeric) CC1=CCOC(=O)CCC(=O)OCC2=C3CC4C(C5CC5C4(COC1=O)O)(C6C3(C7=C8C(C9CC9C8(C6)O)(C(C1(C7=C(C(=O)O1)C)OC)O)C)OC2=O)C
InChI InChI=1S/C40H44O14/c1-16-8-9-50-26(41)6-7-27(42)51-14-18-19-12-24-35(3,20-10-23(20)38(24,48)15-52-31(16)43)25-13-37(47)22-11-21(22)36(4)30(37)29(39(19,25)53-33(18)45)28-17(2)32(44)54-40(28,49-5)34(36)46/h8,20-25,34,46-48H,6-7,9-15H2,1-5H3
InChI Key NASSYBOEZYWDCR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H44O14
Molecular Weight 748.80 g/mol
Exact Mass 748.27310607 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP -0.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,9,33-Trihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone

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 99.01% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.26% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.96% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.99% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.24% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.58% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.45% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.27% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.80% 100.00%
CHEMBL1871 P10275 Androgen Receptor 87.69% 96.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.26% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.19% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.05% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.74% 86.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.66% 82.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.72% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 82.23% 94.73%
CHEMBL1902 P62942 FK506-binding protein 1A 81.37% 97.05%
CHEMBL5028 O14672 ADAM10 81.35% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.59% 96.47%

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.
Chloranthus tianmushanensis

Cross-Links

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PubChem 74342462
LOTUS LTS0204472
wikiData Q105176515