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(7Z,9S,10S,11S,12E,14S,16E,20S,21S,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-[2-[[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]ethylamino]-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-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 3d689261-85a0-411d-a5b1-40152d34cfd3
Taxonomy Benzenoids > Naphthalenes > Naphthoquinones
IUPAC Name (7Z,9S,10S,11S,12E,14S,16E,20S,21S,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-[2-[[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]ethylamino]-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone
SMILES (Canonical) CC1C=CC=CC=C(C(=O)NC2=C(C(=O)C3=C(C2=O)C=C(C(=C3C(=O)C(=CC(C(C(C=CC(CC=C(C(=O)CC1O)C)O)C)O)C)C)O)C)NCCSC4=C5C(=O)C6=C(C4=O)C(=C(C(=C6)C)O)C(=O)C(=CC(C(C(C=CC(CC=C(C(=O)CC(C(C=CC=CC=C(C(=O)N5)C)C)O)C)O)C)O)C)C)C
SMILES (Isomeric) C[C@H]1/C=C\C=C/C=C(\C(=O)NC2=C(C(=O)C3=C(C2=O)C=C(C(=C3C(=O)/C(=C\[C@@H]([C@H]([C@H](/C=C/[C@H](C/C=C(/C(=O)C[C@@H]1O)\C)O)C)O)C)/C)O)C)NCCSC4=C5C(=O)C6=C(C4=O)C(=C(C(=C6)C)O)C(=O)/C(=C/[C@@H]([C@H]([C@H](/C=C/[C@H](C/C=C(/C(=O)C[C@@H]([C@H](/C=C/C=C\C=C(/C(=O)N5)\C)C)O)\C)O)C)O)C)/C)/C
InChI InChI=1S/C82H97N3O18S/c1-41-21-17-15-19-23-47(7)81(102)84-68-67(78(100)63-57(76(68)98)37-53(13)74(96)65(63)72(94)51(11)35-49(9)70(92)45(5)27-31-55(86)29-25-43(3)61(90)39-59(41)88)83-33-34-104-80-69-77(99)58-38-54(14)75(97)66(64(58)79(80)101)73(95)52(12)36-50(10)71(93)46(6)28-32-56(87)30-26-44(4)62(91)40-60(89)42(2)22-18-16-20-24-48(8)82(103)85-69/h15-28,31-32,35-38,41-42,45-46,49-50,55-56,59-60,70-71,83,86-89,92-93,96-97H,29-30,33-34,39-40H2,1-14H3,(H,84,102)(H,85,103)/b19-15-,20-16-,21-17-,22-18+,31-27+,32-28+,43-25+,44-26+,47-23-,48-24-,51-35-,52-36+/t41-,42-,45-,46-,49-,50-,55-,56-,59-,60-,70-,71-/m0/s1
InChI Key VYEVYPKXBMGTHG-OPLFHMNASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C82H97N3O18S
Molecular Weight 1444.70 g/mol
Exact Mass 1443.64878443 g/mol
Topological Polar Surface Area (TPSA) 394.00 Ų
XlogP 12.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7Z,9S,10S,11S,12E,14S,16E,20S,21S,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-[2-[[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]ethylamino]-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-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 98.78% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.29% 98.95%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 96.65% 95.52%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.72% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.63% 96.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.44% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 93.31% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.13% 95.56%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 90.93% 97.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.24% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.66% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.98% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.94% 93.03%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 88.75% 96.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.58% 100.00%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 87.45% 83.14%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 86.91% 88.84%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.77% 99.15%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.49% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.35% 94.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.34% 91.79%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.08% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.96% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 83.44% 94.73%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.02% 96.38%
CHEMBL260 Q16539 MAP kinase p38 alpha 82.98% 97.78%
CHEMBL226 P30542 Adenosine A1 receptor 82.96% 95.93%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.92% 92.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.24% 96.90%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.09% 91.24%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.99% 94.00%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 81.53% 81.29%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.22% 96.77%
CHEMBL4530 P00488 Coagulation factor XIII 80.64% 96.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.11% 85.00%

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 163192182
LOTUS LTS0040619
wikiData Q105298926