12-epi-scalarin (Q27225761)

12-epi-scalarin (English)

[(1R,5aS,5bS,7aS,11aS,11bR,13S,13aR,13bR)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate

12 October 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(1S,5aR,5bS,7aR,11aS,11bR,13S,13aR,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate

1 reference

based on heuristic

inferred from InChI

[(1R,5aS,5bS,7aS,11aS,11bR,13R,13aS,13bR)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate

1 reference

1 reference

C₂₇H₄₀O₅

1 reference

12-epi-scalarin (English)

12 October 2016

canonical SMILES

CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C5C(OC(=O)C5=CC4)O)C)C)(C)C)C

1 reference

12-epi-scalarin (English)

12 October 2016

isomeric SMILES

CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OC(=O)C5=CC4)O)C)C)(C)C)C

1 reference

12-epi-scalarin (English)

12 October 2016

found in taxon

Chromodoris lineolata

1 reference

Variation of the metabolites of Chromodoris funerea: comparison of specimens from a palauan marine lake with those from adjacent waters

Hyrtios erectus

3 references

Sesterterpenes from a common marine sponge, Hyrtios erecta

Cytotoxic scalarane sesterterpenes from a sponge, Hyrtios erecta

Hyrtiosins A-E, Five New Scalarane Sesterterpenes from the South China Sea SpongeHyrtios erecta

Spongia agaricina

1 reference

New Metabolites from the SpongeSpongia agaricina

Spongia

2 references

Three New Cytotoxic Sesterterpenes from a Marine SpongeSpongiasp

Scalarane sesterterpenes from a marine sponge of the genus Spongia and their FXR antagonistic activity

Hyattella

1 reference

Scalarane sesterterpenes from the sponge Hyatella sp.

Identifiers

InChI

InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20+,21+,23+,25-,26-,27+/m0/s1

1 reference

12-epi-scalarin (English)

VLFJWLVMFJQJEU-VUZQMFHASA-N

12 October 2016

InChIKey

2 references

12-epi-scalarin (English)

12 October 2016

ChEBI release 2020-09-01

1 reference

12-epi-scalarin (English)

12 October 2016

2 references

12-epi-scalarin (English)

matched by identifier from

12 October 2016

InChIKey

VLFJWLVMFJQJEU-VUZQMFHASA-N

ChEBI ID

519990

mapping relation type

2 references

12-epi-scalarin (English)

matched by identifier from

12 October 2016

International Chemical Identifier

InChI

InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20+,21+,23+,25-,26-,27+/m0/s1

1 reference