(Q105146295)

English

(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-trimethyl-2,5-dioxo-3H,3aH,4H,7aH,8H,9H,9aH-azuleno[6,5-b]furan-4-yl (2Z)-2-methylbut-2-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

Brevilin-A; 6-OAP; 6-O-Angeloylplenolin; 6OAngeloylplenolin

1 reference

1 reference

346.178023932 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1S,3aR,5R,5aR,8aR,9S,9aS)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(1R,3aS,5R,5aR,8aR,9S,9aS)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(1S,3aR,5R,5aR,8aR,9R,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(1R,3aS,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate

1 reference

1 reference

[(1S,3aS,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₀H₂₆O₅

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canonical SMILES

O=C(OC1C2C(OC(=O)C2C)CC(C)C3C=CC(=O)C13C)C(=CC)C

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isomeric SMILES

C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C

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found in taxon

Arnica longifolia

1 reference

stated in

Structure revision of xanthalongin and further sesquiterpene lactones from flowers of Arnica longifolia

Monactis macbridei

1 reference

stated in

Pseudoguajanolide und andere Sesquiterpene ausMonactis macbridei

Identifiers

InChI

InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6-/t11-,12+,13+,14-,16-,17+,20+/m1/s1

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InChIKey

KUPPZVXLWANEJJ-UXPPPGSFSA-N

0 references

CAS Registry Number

16503-32-5

1 reference

stated in

CAS (formerly Chemical Abstracts Service)

25 January 2022

1 reference

17 September 2022

inferred from InChIKey

1 reference

1 reference

matched by identifier from

InChIKey

KUPPZVXLWANEJJ-UXPPPGSFSA-N

Probes And Drugs ID

PD125378

0 references

(Q105146295)

(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-trimethyl-2,5-dioxo-3H,3aH,4H,7aH,8H,9H,9aH-azuleno[6,5-b]furan-4-yl (2Z)-2-methylbut-2-enoate

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Identifiers

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