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Cytorhizin D

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 a7c6bcaf-e732-44a0-b149-2d794a876c03
Taxonomy Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
IUPAC Name [(1R,9R,17R,20R)-7,9,11-trihydroxy-13,16,16,20-tetramethyl-2,15,18-trioxapentacyclo[8.8.1.11,9.03,8.014,19]icosa-3,5,7,10,12,14(19)-hexaen-17-yl]methyl acetate
SMILES (Canonical) CC1C2(C3=C(C=CC=C3OC14C5=C(C(=CC(=C52)O)C)OC(C(O4)COC(=O)C)(C)C)O)O
SMILES (Isomeric) C[C@@H]1[C@@]2(C3=C(C=CC=C3O[C@@]14C5=C(C(=CC(=C52)O)C)OC([C@H](O4)COC(=O)C)(C)C)O)O
InChI InChI=1S/C24H26O8/c1-11-9-15(27)19-20-21(11)32-22(4,5)17(10-29-13(3)25)31-24(20)12(2)23(19,28)18-14(26)7-6-8-16(18)30-24/h6-9,12,17,26-28H,10H2,1-5H3/t12-,17-,23+,24+/m1/s1
InChI Key NTLDKJCPDFLPTP-ZXKSQTTKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H26O8
Molecular Weight 442.50 g/mol
Exact Mass 442.16276778 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 2.40

Synonyms

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[(1R,9R,17R,20R)-7,9,11-trihydroxy-13,16,16,20-tetramethyl-2,15,18-trioxapentacyclo[8.8.1.11,9.03,8.014,19]icosa-3,5,7,10,12,14(19)-hexaen-17-yl]methyl acetate
((1R,9R,17R,20R)-7,9,11-Trihydroxy-13,16,16,20-tetramethyl-2,15,18-trioxapentacyclo(8.8.1.1,.0,.0,)icosa-3,5,7,10,12,14(19)-hexaen-17-yl)methyl acetic acid
((1R,9R,17R,20R)-7,9,11-trihydroxy-13,16,16,20-tetramethyl-2,15,18-trioxapentacyclo(8.8.1.11,9.03,8.014,19)icosa-3,5,7,10,12,14(19)-hexaen-17-yl)methyl acetate
[(1R,9R,17R,20R)-7,9,11-Trihydroxy-13,16,16,20-tetramethyl-2,15,18-trioxapentacyclo[8.8.1.1,.0,.0,]icosa-3,5,7,10,12,14(19)-hexaen-17-yl]methyl acetic acid
RefChem:130385
CHEBI:209470

2D Structure

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2D Structure of Cytorhizin D

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 99.09% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 94.62% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.19% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.77% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.31% 96.95%
CHEMBL2581 P07339 Cathepsin D 91.36% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 90.55% 91.49%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.42% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.80% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 85.25% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.14% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.10% 97.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.00% 99.15%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.45% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.49% 99.23%
CHEMBL5028 O14672 ADAM10 80.25% 97.50%

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 146683155
LOTUS LTS0043793
wikiData Q105185497