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(1R,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol

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 0a8ad21b-9c19-44dd-9cca-f11f0b448c14
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol
SMILES (Canonical) CC1(C(CCC(O1)(C)C2CCC3(C(O2)CCC(O3)C(C)(CCC(C4(CCC(O4)C(C)(C)O)C)O)O)C)Br)C
SMILES (Isomeric) C[C@]12CC[C@@H](O[C@@H]1CC[C@@H](O2)[C@](C)(CC[C@H]([C@]3(CC[C@@H](O3)C(C)(C)O)C)O)O)[C@@]4(CC[C@H](C(O4)(C)C)Br)C
InChI InChI=1S/C30H53BrO7/c1-25(2,33)21-13-17-28(6,36-21)20(32)12-15-27(5,34)22-9-10-23-29(7,37-22)18-14-24(35-23)30(8)16-11-19(31)26(3,4)38-30/h19-24,32-34H,9-18H2,1-8H3/t19-,20-,21-,22-,23-,24-,27+,28-,29+,30+/m1/s1
InChI Key IFHPYSVGNHWKDY-OSCSKAICSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H53BrO7
Molecular Weight 605.60 g/mol
Exact Mass 604.29747 g/mol
Topological Polar Surface Area (TPSA) 97.60 Ų
XlogP 3.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.67% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.95% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.02% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.89% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.70% 91.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.78% 98.05%
CHEMBL2581 P07339 Cathepsin D 89.57% 98.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.94% 95.58%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.91% 100.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 85.49% 95.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.08% 89.00%
CHEMBL237 P41145 Kappa opioid receptor 83.88% 98.10%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.63% 92.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.40% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.25% 89.05%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.23% 93.04%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.97% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 82.88% 94.73%
CHEMBL4581 P52732 Kinesin-like protein 1 82.77% 93.18%
CHEMBL233 P35372 Mu opioid receptor 82.60% 97.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.17% 95.50%
CHEMBL1871 P10275 Androgen Receptor 81.07% 96.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.75% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.64% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.59% 96.21%

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 162921462
LOTUS LTS0072126
wikiData Q105112166