colforsin daropate (CHEBI:166826)

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CHEBI:166826 - colforsin daropate

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ChEBI ID	CHEBI:166826
ChEBI Name	colforsin daropate
Stars
Definition	A carboxylic ester resuting from the formal condensation of the carboxy group of N,N-dimethyl-β-alanine with the 6-hydroxy group of forskolin. It is an adenylate cyclase activator.
Last Modified	12 November 2020
Submitter	Adnan
Downloads	Molfile

Formula	C27H43NO8
Net Charge	0
Average Mass	509.640
Monoisotopic Mass	509.29887
SMILES	[H][C@@]12[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]3(C)O[C@@](C)(C=C)CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C
InChI	InChI=1S/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3/t17-,20-,21-,22-,24-,25-,26+,27-/m0/s1
InChIKey	RSOZZQTUMVBTMR-XGUNBQNXSA-N

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:	adenylate cyclase agonist Any agonist of one or more of the isoforms of adenylate cyclase (EC 4.6.1.1).
Applications:	vasodilator agent A drug used to cause dilation of the blood vessels. antihypertensive agent Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism. cardiotonic drug A drug that has a strengthening effect on the heart or that can increase cardiac output.

ChEBI Ontology

Outgoing Relation(s)
	colforsin daropate (CHEBI:166826) has functional parent forskolin (CHEBI:42471)
	colforsin daropate (CHEBI:166826) has role adenylate cyclase agonist (CHEBI:78548)
	colforsin daropate (CHEBI:166826) has role antihypertensive agent (CHEBI:35674)
	colforsin daropate (CHEBI:166826) has role cardiotonic drug (CHEBI:38147)
	colforsin daropate (CHEBI:166826) has role vasodilator agent (CHEBI:35620)
	colforsin daropate (CHEBI:166826) is a acetate ester (CHEBI:47622)
	colforsin daropate (CHEBI:166826) is a carboxylic ester (CHEBI:33308)
	colforsin daropate (CHEBI:166826) is a cyclic ketone (CHEBI:3992)
	colforsin daropate (CHEBI:166826) is a diol (CHEBI:23824)
	colforsin daropate (CHEBI:166826) is a organic heterotricyclic compound (CHEBI:26979)
	colforsin daropate (CHEBI:166826) is a tertiary amino compound (CHEBI:50996)
	colforsin daropate (CHEBI:166826) is conjugate base of colforsin daropate(1+) (CHEBI:166832)
Incoming Relation(s)
Incoming Relation(s)	colforsin daropate(1+) (CHEBI:166832) is conjugate acid of colforsin daropate (CHEBI:166826)

IUPAC Name
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-6-yl N,N-dimethyl-β-alaninate

Synonyms	Source
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-naphtho[2,1-b]pyran-6-yl N,N-dimethyl-β-alaninate	IUPAC
6-(3-dimethylaminopropionyl)forskolin	ChEBI
colforsin dapropate	ChEBI
N,N-dimethyl-β-alanine (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyldodecahydro-10-10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1H-naphtho[2,1-b]pyran-6-yl ester	ChEBI

Manual Xrefs	Databases
729	DrugCentral

Registry Numbers	Sources
CAS:113462-26-3	ChemIDplus

Citations