(7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol (Q27138537)

CHEMBL1668115 (English)

4-[(2S,3R)-2-(hydroxymethyl)-6-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol

7 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₁₉H₂₂O₆

1 reference

CHEMBL1668115 (English)

7 October 2016

canonical SMILES

COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)CCCO)CO)O

1 reference

CHEMBL1668115 (English)

7 October 2016

isomeric SMILES

COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)CCCO)CO)O

1 reference

Lignans from leaves of Juniperus chinensis

CHEMBL1668115 (English)

7 October 2016

1 reference

Santalum album

1 reference

stated in

Aromatic constituents from the heartwood of Santalum album L

Taxus wallichiana

1 reference

stated in

Cytochrome P450 3A4 inhibitory constituents of the wood of Taxus yunnanensis

Identifiers

InChI

InChI=1S/C19H22O6/c1-23-16-10-13(5-6-14(16)22)19-18(11-21)24-15-7-4-12(3-2-8-20)9-17(15)25-19/h4-7,9-10,18-22H,2-3,8,11H2,1H3/t18-,19-/m0/s1

1 reference

CHEMBL1668115 (English)

VSJGYMSTWHUFMX-OALUTQOASA-N

7 October 2016

InChIKey

2 references

CHEMBL1668115 (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

4-[(2S,3S)-3-(Hydroxymethyl)-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxyphenol (English)

7 October 2016

2 references

CHEMBL1668115 (English)

matched by identifier from

7 October 2016

InChIKey

VSJGYMSTWHUFMX-OALUTQOASA-N

Reaxys registry number

5856696

1 reference

(7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol (English)

7 October 2016

ChEBI ID

70198

mapping relation type

2 references

(7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol (English)

matched by identifier from

7 October 2016

International Chemical Identifier

InChI

InChI=1S/C19H22O6/c1-23-16-10-13(5-6-14(16)22)19-18(11-21)24-15-7-4-12(3-2-8-20)9-17(15)25-19/h4-7,9-10,18-22H,2-3,8,11H2,1H3/t18-,19-/m0/s1

1 reference