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(Q77510874)
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Scopararane A
bioactive natural product
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Statements
instance of
type of chemical entity
0 references
subclass of
5-Ethenyl-2,9,10-trihydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-en-8-one
1 reference
based on heuristic
inferred from SMILES
mass
348.193673996
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
1,1,7beta-Trimethyl-7-vinyl-4balpha,10,10aalpha-trihydroxy-10beta,4abeta-(epoxymethano)-1,2,3,4,4a,4b,5,6,7,10a-decahydrophenanthrene-9(10H)-one
1 reference
based on heuristic
inferred from InChI
(1S,2S,5S,9S,10R)-5-ethenyl-2,9,10-trihydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-en-8-one
1 reference
based on heuristic
inferred from InChI
chemical formula
C₂₀H₂₈O₅
0 references
canonical SMILES
O=C1C2=CC(C=C)(C)CCC2(O)C34COC1(O)C4(O)C(C)(C)CCC3
0 references
isomeric SMILES
C[C@@]1(CC[C@]2(C(=C1)C(=O)[C@]3([C@@]4([C@@]2(CCCC4(C)C)CO3)O)O)O)C=C
0 references
found in taxon
Peroneutypa scoparia
1 reference
stated in
Pimarane Diterpene and Cytochalasin Derivatives from the Endophytic FungusEutypellascopariaPSU-D44
Eutypella
1 reference
stated in
Gamma-lactones and ent-eudesmane sesquiterpenes from the endophytic fungus Eutypella sp. BCC 13199.
Identifiers
InChI
InChI=1S/C20H28O5/c1-5-16(4)9-10-18(22)13(11-16)14(21)19(23)20(24)15(2,3)7-6-8-17(18,20)12-25-19/h5,11,22-24H,1,6-10,12H2,2-4H3/t16-,17-,18+,19-,20+/m0/s1
0 references
InChIKey
KPUJVADRTZEHMX-UHZRXMQZSA-N
2 references
stated in
PubChem
PubChem CID
11688850
language of work or name
English
stated in
Natural Product Atlas
PubChem CID
11688850
language of work or name
English
PubChem CID
11688850
2 references
stated in
PubChem
PubChem CID
11688850
language of work or name
English
matched by identifier from
InChIKey
InChIKey
KPUJVADRTZEHMX-UHZRXMQZSA-N
ChEBI ID
225744
mapping relation type
exact match
1 reference
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C20H28O5/c1-5-16(4)9-10-18(22)13(11-16)14(21)19(23)20(24)15(2,3)7-6-8-17(18,20)12-25-19/h5,11,22-24H,1,6-10,12H2,2-4H3/t16-,17-,18+,19-,20+/m0/s1
UniChem compound ID
34017911
1 reference
stated in
UniChem
Natural Product Atlas ID
NPA012745
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
KPUJVADRTZEHMX-UHZRXMQZSA-N
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