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4-(5,16,24-Trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2,4,6,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol

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 13f3d31e-ed77-4a70-8918-bd1889610d8f
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 4-(5,16,24-trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2,4,6,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol
SMILES (Canonical) C1CC2=CC(=C(C=C2C3=C(C=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=C3)O)C6=C(C7=CC(=C6)CCC8=CC(=C(C=C8)C9=C(CCC1=CC=C(O7)C=C1)C=C(C=C9)O)O)O)O
SMILES (Isomeric) C1CC2=CC(=C(C=C2C3=C(C=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=C3)O)C6=C(C7=CC(=C6)CCC8=CC(=C(C=C8)C9=C(CCC1=CC=C(O7)C=C1)C=C(C=C9)O)O)O)O
InChI InChI=1S/C56H46O8/c57-41-16-23-44-39(30-41)14-5-33-9-19-43(20-10-33)64-55-29-38(4-3-36-11-21-45(44)51(59)26-36)25-49(56(55)62)48-32-47-40(31-53(48)61)15-6-34-7-17-42(18-8-34)63-54-28-37(13-24-50(54)58)2-1-35-12-22-46(47)52(60)27-35/h7-13,16-32,57-62H,1-6,14-15H2
InChI Key COKMMTSCVUNTGM-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C56H46O8
Molecular Weight 847.00 g/mol
Exact Mass 846.31926842 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 12.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-(5,16,24-Trihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaen-17-yl)-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2,4,6,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol

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 99.48% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.36% 91.49%
CHEMBL242 Q92731 Estrogen receptor beta 96.46% 98.35%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 93.80% 97.90%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.78% 99.15%
CHEMBL2581 P07339 Cathepsin D 88.20% 98.95%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 86.50% 91.79%
CHEMBL4208 P20618 Proteasome component C5 86.48% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.92% 90.71%
CHEMBL3194 P02766 Transthyretin 85.92% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.86% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.78% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.60% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.07% 93.40%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 84.31% 82.67%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.83% 85.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.37% 100.00%

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.
Blasia pusilla

Cross-Links

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PubChem 10259971
LOTUS LTS0132264
wikiData Q104967112