(Q105169665)

English

2-[(1S,2R,4R,4aR,6R,8R,8aS)-4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid

chemical compound

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instance of

type of chemical entity

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subclass of

2-[4-(acetyloxy)-8-(benzoyloxy)-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-hexahydronaphthalen-2-yl]-2-methylpropanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

525.23626708 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₃₅NO₈

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canonical SMILES

N#CCC1(C)C(CC(OC(=O)C)C2(O)C(=O)C(C=C)(C)CC(OC(=O)C=3C=CC=CC3)C21)C(C(=O)O)(C)C

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isomeric SMILES

C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@](C)(CC#N)[C@H](C(C)(C)C(=O)O)C[C@@H](OC(C)=O)[C@@]2(O)C1=O

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found in taxon

Orthosiphon aristatus var. aristatus

4 references

stated in

Nitric oxide inhibitory isopimarane-type diterpenes from Orthosiphon stamineus of Indonesia.

stated in

Norstaminane- and isopimarane-type diterpenes of Orthosiphon stamineus from Okinawa

stated in

Secoorthosiphols A–C: three highly oxygenated secoisopimarane-type diterpenes from Orthosiphon stamineus

stated in

Staminane- and isopimarane-type diterpenes from Orthosiphon stamineus of Taiwan and their nitric oxide inhibitory activity.

Orthosiphon aristatus

1 reference

stated in

Staminane- and isopimarane-type diterpenes from Orthosiphon stamineus of Taiwan and their nitric oxide inhibitory activity.

Catoferia spicata

1 reference

stated in

Staminane- and isopimarane-type diterpenes from Orthosiphon stamineus of Taiwan and their nitric oxide inhibitory activity.

Identifiers

InChI

InChI=1S/C29H35NO8/c1-7-27(5)16-19(38-23(32)18-11-9-8-10-12-18)22-28(6,13-14-30)20(26(3,4)25(34)35)15-21(37-17(2)31)29(22,36)24(27)33/h7-12,19-22,36H,1,13,15-16H2,2-6H3,(H,34,35)/t19-,20+,21-,22-,27+,28+,29+/m1/s1

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InChIKey

MPPSSZWVJZPPHO-LGWYJBSXSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

MPPSSZWVJZPPHO-LGWYJBSXSA-N

1 reference

(Q105169665)

2-[(1S,2R,4R,4aR,6R,8R,8aS)-4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid

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