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(1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-7-[(1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6,8,10-trien-5-yl]-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6(11),7,9-trien-16-one

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 7941c79d-8ea2-48f2-9159-53fbca8b0ff2
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-7-[(1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6,8,10-trien-5-yl]-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6(11),7,9-trien-16-one
SMILES (Canonical) CC1(C2CC3C4N1C5C6=C(C(=CC=C6)N7C8=CC=CC=C8C9C71CC6N9C(C7CC6C1(CC7=O)C)(C)C)NC5(C4)C3(CC2=O)C)C
SMILES (Isomeric) C[C@@]12CC(=O)[C@H]3C[C@@H]1[C@H]4C[C@]25[C@@H](N4C3(C)C)C6=C(N5)C(=CC=C6)N7C8=CC=CC=C8[C@H]9[C@]71C[C@H]2N9C([C@@H]3C[C@H]2[C@]1(CC3=O)C)(C)C
InChI InChI=1S/C40H46N4O2/c1-35(2)24-14-22-28-16-39(37(22,5)18-30(24)45)33(43(28)35)21-11-9-13-27(32(21)41-39)42-26-12-8-7-10-20(26)34-40(42)17-29-23-15-25(36(3,4)44(29)34)31(46)19-38(23,40)6/h7-13,22-25,28-29,33-34,41H,14-19H2,1-6H3/t22-,23-,24-,25-,28-,29-,33+,34+,37-,38-,39+,40+/m1/s1
InChI Key BFWLISXVNRXBHL-GXBSSVNOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H46N4O2
Molecular Weight 614.80 g/mol
Exact Mass 614.36207672 g/mol
Topological Polar Surface Area (TPSA) 55.90 Ų
XlogP 4.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-7-[(1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6,8,10-trien-5-yl]-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6(11),7,9-trien-16-one

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 98.56% 96.09%
CHEMBL240 Q12809 HERG 97.46% 89.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.82% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.69% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.62% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.17% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.91% 93.40%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.94% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.12% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 87.84% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.12% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.68% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.60% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.49% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.41% 99.23%
CHEMBL228 P31645 Serotonin transporter 84.55% 95.51%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.38% 88.56%
CHEMBL222 P23975 Norepinephrine transporter 83.26% 96.06%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.12% 86.33%

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.
Aristotelia australasica

Cross-Links

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PubChem 163010647
LOTUS LTS0211617
wikiData Q104934960