Dihydrotrichodimerol

Details

• Internal ID: 7896c481-452e-4f45-ab3b-197b0b9cf9ef
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,3R,4R,8S,10R,11R)-13-[(E)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradec-12-en-5-one
• InChI: InChI=1S/C28H34O8/c1-7-9-11-13-15(29)17-19-23(3)22(32)18(16(30)14-12-10-8-2)20-24(4,21(17)31)28(34)25(19,5)35-27(23,33)26(20,6)36-28/h7-11,13,19-20,29,32-34H,12,14H2,1-6H3/b9-7+,10-8+,13-11+,17-15?/t19?,20?,23-,24-,25+,26+,27-,28-/m1/s1
• InChI Key: VXNANBMCYPZBSM-VPIXFZJBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₈
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.22536804 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 2.30

Synonyms

• RefChem:920260
• SCHEMBL31316352
• CHEBI:225122
• (1S,3R,4R,8S,10R,11R)-13-[(E)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradec-12-en-5-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	97.59%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.54%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.34%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.41%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.10%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.93%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.27%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587822
• LOTUS: LTS0095506
• wikiData: Q77624818