4alpha-phorbol 12,13-didecanoate (CHEBI:139299)

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CHEBI:139299 - 4α-phorbol 12,13-didecanoate

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ChEBI ID	CHEBI:139299
ChEBI Name	4α-phorbol 12,13-didecanoate
Stars
ASCII Name	4alpha-phorbol 12,13-didecanoate
Definition	A phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted to the corresponding decanoate esters. A Trpv4-specific ligand.
Last Modified	8 February 2018
Submitter	sabrina, zfin
Downloads	Molfile

Formula	C40H64O8
Net Charge	0
Average Mass	672.944
Monoisotopic Mass	672.46012
SMILES	[H][C@@]12C=C(C)C(=O)[C@]1(O)CC(CO)=C[C@]1([H])[C@]2(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCC)[C@@]2(OC(=O)CCCCCCCCC)C(C)(C)[C@@]12[H]
InChI	InChI=1S/C40H64O8/c1-7-9-11-13-15-17-19-21-32(42)47-36-28(4)39(46)30(24-29(26-41)25-38(45)31(39)23-27(3)35(38)44)34-37(5,6)40(34,36)48-33(43)22-20-18-16-14-12-10-8-2/h23-24,28,30-31,34,36,41,45-46H,7-22,25-26H2,1-6H3/t28-,30+,31-,34-,36-,38+,39-,40-/m1/s1
InChIKey	DGOSGFYDFDYMCW-OEFRVDPMSA-N

Roles Classification

Biological Role:

TRPV4 agonist An agonist at the transient receptor potential vanilloid 4 (TRPV4).

ChEBI Ontology

Outgoing Relation(s)
	4α-phorbol 12,13-didecanoate (CHEBI:139299) has role TRPV4 agonist (CHEBI:140061)
	4α-phorbol 12,13-didecanoate (CHEBI:139299) is a decanoate ester (CHEBI:87658)
	4α-phorbol 12,13-didecanoate (CHEBI:139299) is a diester (CHEBI:51307)
	4α-phorbol 12,13-didecanoate (CHEBI:139299) is a phorbol ester (CHEBI:37532)
	4α-phorbol 12,13-didecanoate (CHEBI:139299) is a primary allylic alcohol (CHEBI:134394)
	4α-phorbol 12,13-didecanoate (CHEBI:139299) is a tertiary α-hydroxy ketone (CHEBI:139592)

IUPAC Name
(1aR,1bS,4aS,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl didecanoate

Synonyms	Source
4alphaPDD	SUBMITTER
4alpha-phorbol 12,13-didecanoate	ChEBI
12,13-didecanoyl-4α-phorbol	ChEBI

Manual Xrefs	Databases
452544	PubChem Compound

Registry Numbers	Sources
Reaxys:2514323	Reaxys
CAS:27536-56-7	ChemIDplus

Citations