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(Z)-6-beta,16-beta-dihydroxy-3,7-dioxo-29-nor-8-alpha,9-beta,13-alpha,14-beta-dammara-1,17(20),24-trien-21-oic acid diacetate

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 0a53c922-9327-44fa-b851-c991b79c1b7d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name (2E)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
SMILES (Canonical) CC1C2C(C(=O)C3(C(C2(C=CC1=O)C)CCC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)C)OC(=O)C
SMILES (Isomeric) C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\4[C@@]3(C[C@@H](/C4=C(\CCC=C(C)C)/C(=O)O)OC(=O)C)C)C)OC(=O)C
InChI InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/b26-21+/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1
InChI Key MDFZYGLOIJNNRM-IGFLZCFRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H44O8
Molecular Weight 568.70 g/mol
Exact Mass 568.30361836 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 5.10

Synonyms

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C33-H44-O8
SCHEMBL887091
(Z)-6-beta,16-beta-dihydroxy-3,7-dioxo-29-nor-8-alpha,9-beta,13-alpha,14-beta-dammara-1,17(20),24-trien-21-oic acid diacetate

2D Structure

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2D Structure of (Z)-6-beta,16-beta-dihydroxy-3,7-dioxo-29-nor-8-alpha,9-beta,13-alpha,14-beta-dammara-1,17(20),24-trien-21-oic acid diacetate

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 97.62% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.61% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.30% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.59% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.47% 97.25%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.05% 94.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.43% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.74% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.54% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.05% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.70% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.63% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.53% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.78% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.21% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.26% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.09% 97.09%

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.
Petroselinum crispum

Cross-Links

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PubChem 20054935
NPASS NPC11812