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ChEBI
> Main
CHEBI:91265 - rotundifuran
Main
ChEBI Ontology
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ChEBI Name
rotundifuran
ChEBI ID
CHEBI:91265
Definition
A labdane diterpenoid that is isolated from the fruits of
Vitex rotundifolia
.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Kristian Axelsen
Supplier Information
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Formula
C22H34O4
Net Charge
0
Average Mass
362.504
Monoisotopic Mass
362.24571
InChI
InChI=1S/C22H34O4/c1-
15-
13-
18(26-
16(2)
23)
19-
20(3,4)
9-
6-
10-
21(19,5)
22(15,24)
11-
7-
17-
8-
12-
25-
14-
17/h8,12,14-
15,18-
19,24H,6-
7,9-
11,13H2,1-
5H3/t15-
,18-
,19+,21+,22-
/m1/s1
InChIKey
QKHCQFQIJKXMOE-UGFIEOPBSA-N
SMILES
C(CC=1C=COC1)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O
Metabolite of Species
Details
Vitex rotundifolia
(NCBI:txid413484)
Found in fruit
(BTO:0000486)
. See:
PubMed
Roles Classification
Biological Role
(s):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
apoptosis inducer
Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Application
(s):
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
rotundifuran (
CHEBI:91265
)
has role
antineoplastic agent (
CHEBI:35610
)
rotundifuran (
CHEBI:91265
)
has role
apoptosis inducer (
CHEBI:68495
)
rotundifuran (
CHEBI:91265
)
has role
plant metabolite (
CHEBI:76924
)
rotundifuran (
CHEBI:91265
)
is a
acetate ester (
CHEBI:47622
)
rotundifuran (
CHEBI:91265
)
is a
carbobicyclic compound (
CHEBI:36785
)
rotundifuran (
CHEBI:91265
)
is a
furans (
CHEBI:24129
)
rotundifuran (
CHEBI:91265
)
is a
labdane diterpenoid (
CHEBI:36770
)
rotundifuran (
CHEBI:91265
)
is a
tertiary alcohol (
CHEBI:26878
)
IUPAC Name
(1
R
,3
R
,4
R
,4a
S
,8a
S
)-
4-
[2-
(furan-
3-
yl)ethyl]-
4-
hydroxy-
3,4a,8,8-
tetramethyldecahydronaphthalen-
1-
yl acetate
Registry Numbers
Types
Sources
1435870
Reaxys Registry Number
Reaxys
50656-65-0
CAS Registry Number
ChemIDplus
Citations
Types
Sources
10865453
PubMed citation
Europe PMC
11140517
PubMed citation
Europe PMC
11536386
PubMed citation
SUBMITTER
15621610
PubMed citation
SUBMITTER
17262892
PubMed citation
SUBMITTER
17883902
PubMed citation
SUBMITTER
23662135
PubMed citation
Europe PMC
Last Modified
18 April 2016