(Q110186559)

English

(1S,2S,6S,7R,8R,10S,13S)-8-benzoyloxy-6-(hydroxymethyl)-2,13-dimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

8-(benzoyloxy)-6-(hydroxymethyl)-2,13-dimethyl-12-oxotetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadecane-6-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

454.235538808 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(+)-Scopadulcic acid A

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₇H₃₄O₆

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canonical SMILES

O=C(OC1CC2CC(=O)C3(C)CCC2(C3)C4(C)CCCC(C(=O)O)(CO)C14)C=5C=CC=CC5

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isomeric SMILES

C[C@]12CC[C@]3(C1)[C@H](CC2=O)C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@@](CO)(C(=O)O)CCC[C@@]13C

0 references

found in taxon

Scoparia dulcis

3 references

stated in

The Crystal Structure of Scopadulcic Acid A from Paraguayan Crude Drug "Typychá Kuratú" (Scoparia dulcis)

stated in

In vitro and in vivo antiviral activity of scopadulcic acid B from Scoparia dulcis, Scrophulariaceae, against herpes simplex virus type 1.

stated in

Structure of scoparic acid A, a new labdane-type diterpenoid from a Paraguayan crude drug "Typychá Kuratũ" (Scoparia dulcis L.)

Identifiers

InChI

InChI=1S/C27H34O6/c1-24-11-12-27(15-24)18(14-20(24)29)13-19(33-22(30)17-7-4-3-5-8-17)21-25(27,2)9-6-10-26(21,16-28)23(31)32/h3-5,7-8,18-19,21,28H,6,9-16H2,1-2H3,(H,31,32)/t18-,19+,21+,24-,25-,26+,27-/m0/s1

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InChIKey

CQCIYYLBQBUPLH-YZEKUOHZSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

CQCIYYLBQBUPLH-YZEKUOHZSA-N

SureChEMBL ID

SCHEMBL6128575

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

CQCIYYLBQBUPLH-YZEKUOHZSA-N

1 reference

(Q110186559)

(1S,2S,6S,7R,8R,10S,13S)-8-benzoyloxy-6-(hydroxymethyl)-2,13-dimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid

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Identifiers

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