(Q105011106)

English

(1R,3R,4R,4aS,5'S,8aR)-5'-(furan-3-yl)-1-hydroxy-8,8a-bis(hydroxymethyl)-3-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-2'-one

chemical compound

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instance of

type of chemical entity

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subclass of

5'-(Furan-3-yl)-1-hydroxy-8,8a-bis(hydroxymethyl)-3-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-2'-one

1 reference

based on heuristic

inferred from SMILES

mass

362.172938552 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₀H₂₆O₆

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canonical SMILES

O=C1OC(C2=COC=C2)CC13C(C)CC(O)C4(C(=CCCC43)CO)CO

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isomeric SMILES

C[C@@H]1C[C@@H](O)[C@@]2(CO)C(CO)=CCC[C@@H]2[C@@]12C[C@@H](c1ccoc1)OC2=O

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found in taxon

Teucrium botrys

1 reference

stated in

Neo-clerodane diterpenoids from Teucrium botrys

Teucrium maghrebinum

1 reference

stated in

Neoclerodane diterpenoids from Teucrium maghrebinum

Teucrium lamiifolium

1 reference

stated in

Teulamifin B, a neo-clerodane diterpenoid from Teucrium lamiifolium and T. Polium

Teucrium polium

2 references

stated in

Structure elucidation and hepatotoxicity evaluation against HepG2 human cells of neo-clerodane diterpenes from Teucrium polium L.

stated in

Teulamifin B, a neo-clerodane diterpenoid from Teucrium lamiifolium and T. Polium

Identifiers

InChI

InChI=1S/C20H26O6/c1-12-7-17(23)20(11-22)14(9-21)3-2-4-16(20)19(12)8-15(26-18(19)24)13-5-6-25-10-13/h3,5-6,10,12,15-17,21-23H,2,4,7-9,11H2,1H3/t12-,15+,16-,17-,19-,20+/m1/s1

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InChIKey

GLNIOASGXMEGTM-LTPBQMFOSA-N

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CAS Registry Number

106092-19-7

1 reference

stated in

CAS (formerly Chemical Abstracts Service)

25 January 2022

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

GLNIOASGXMEGTM-LTPBQMFOSA-N

ChEBI ID

182440

mapping relation type

exact match

2 references

stated in

ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C20H26O6/c1-12-7-17(23)20(11-22)14(9-21)3-2-4-16(20)19(12)8-15(26-18(19)24)13-5-6-25-10-13/h3,5-6,10,12,15-17,21-23H,2,4,7-9,11H2,1H3/t12-,15+,16-,17-,19-,20+/m1/s1

1 reference

1 reference

matched by identifier from

InChIKey

GLNIOASGXMEGTM-LTPBQMFOSA-N

(Q105011106)

(1R,3R,4R,4aS,5'S,8aR)-5'-(furan-3-yl)-1-hydroxy-8,8a-bis(hydroxymethyl)-3-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-2'-one

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Identifiers

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