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Curvulamine

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 fc43f9a0-48a1-471e-9bb6-655124ea4512
Taxonomy Organoheterocyclic compounds > Pyrroloazepines
IUPAC Name (1S)-1-[(1R,2S,10R,12R,13R)-4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.02,12.03,7.014,18]octadeca-4,6,8,15,17-pentaen-10-yl]ethanol
SMILES (Canonical) CC1C2C3C(C4=CC=C(N14)C)C(O2)(C=CC5=CC=C(N35)C)C(C)O
SMILES (Isomeric) C[C@@H]1[C@@H]2[C@@H]3[C@H](C4=CC=C(N14)C)[C@](O2)(C=CC5=CC=C(N35)C)[C@H](C)O
InChI InChI=1S/C20H24N2O2/c1-11-6-8-16-17-18-19(13(3)21(11)16)24-20(17,14(4)23)10-9-15-7-5-12(2)22(15)18/h5-10,13-14,17-19,23H,1-4H3/t13-,14+,17+,18+,19-,20+/m1/s1
InChI Key BSVQXNGNGAHVTN-PBOOBJRZSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C20H24N2O2
Molecular Weight 324.40 g/mol
Exact Mass 324.183778013 g/mol
Topological Polar Surface Area (TPSA) 39.30 Ų
XlogP 1.80

Synonyms

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RefChem:919294
CHEBI:218187
(1S)-1-[(1R,2S,10R,12R,13R)-4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.02,12.03,7.014,18]octadeca-4,6,8,15,17-pentaen-10-yl]ethanol

2D Structure

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2D Structure of Curvulamine

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.40% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.43% 96.09%
CHEMBL2581 P07339 Cathepsin D 88.47% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.43% 89.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 83.93% 86.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.65% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.43% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.41% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 82.93% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.93% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.72% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.21% 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.
There are no matching plants.

Cross-Links

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PubChem 139044268
LOTUS LTS0070243
wikiData Q104945436