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12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2R)-2-hydroxypentyl]-13-[(2S)-2-hydroxypropyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2(28),3(8),4(25),6,9,11,13,15,17,19(27),21,23-tridecaene-5,20-dione

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 610d8978-874e-4f3a-8a60-fc769d62303b
Taxonomy Benzenoids > Pyrenes > Benzopyrenes
IUPAC Name 12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2R)-2-hydroxypentyl]-13-[(2S)-2-hydroxypropyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2(28),3(8),4(25),6,9,11,13,15,17,19(27),21,23-tridecaene-5,20-dione
SMILES (Canonical) CCCC(CC1=C2C3=C(C(=C(C4=C(C5=C6C(=C7C8=C(C2=C(C(=C1Br)O)C(=O)C8=C(C(=C7O)Br)O)C6=C34)C(=O)C=C5O)O)O)Br)CC(C)O)O
SMILES (Isomeric) CCC[C@H](CC1=C2C3=C(C(=C(C4=C(C5=C6C(=C7C8=C(C2=C(C(=C1Br)O)C(=O)C8=C(C(=C7O)Br)O)C6=C34)C(=O)C=C5O)O)O)Br)C[C@H](C)O)O
InChI InChI=1S/C36H25Br3O10/c1-3-4-9(41)6-11-15-14-10(5-8(2)40)28(37)34(47)25-18(14)21-20-16(12(42)7-13(43)17(20)31(25)44)24-23-22(21)19(15)26(35(48)29(11)38)32(45)27(23)36(49)30(39)33(24)46/h7-9,40-41,43-44,46-49H,3-6H2,1-2H3/t8-,9+/m0/s1
InChI Key JJLRSYFSJGNZRC-DTWKUNHWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H25Br3O10
Molecular Weight 857.30 g/mol
Exact Mass 855.89774 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 8.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12,17,23-tribromo-7,9,11,18,22,24-hexahydroxy-16-[(2R)-2-hydroxypentyl]-13-[(2S)-2-hydroxypropyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2(28),3(8),4(25),6,9,11,13,15,17,19(27),21,23-tridecaene-5,20-dione

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
CHEMBL2581 P07339 Cathepsin D 98.80% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.41% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.60% 89.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.44% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.61% 96.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.57% 97.23%
CHEMBL3401 O75469 Pregnane X receptor 88.57% 94.73%
CHEMBL308 P06493 Cyclin-dependent kinase 1 87.37% 91.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.71% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.73% 93.99%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.15% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.13% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.63% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.07% 89.00%
CHEMBL230 P35354 Cyclooxygenase-2 82.06% 89.63%
CHEMBL1907588 P02708 Acetylcholine receptor; alpha1/beta1/delta/gamma 81.17% 98.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.01% 92.88%
CHEMBL290 Q13370 Phosphodiesterase 3B 80.36% 94.00%

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 135475450
LOTUS LTS0102184
wikiData Q105129719