IngredientID 26442

Microhelenin a

C15H18O4

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26442
Core Entity Id: 32580
Source Entity Count: 1
Preferred Name: Microhelenin a
Name En
Pubchem Id: 118701632
Smiles Canonical: CC1CC2C(CC34C1C(CC3=O)OC4)C(=C)C(=O)O2
Molecular Formula: C15H18O4
Molecular Weight: 262.3050
Inchikey: UAYKGHBWLFRCCG-UHFFFAOYSA-N
Inchi: InChI=1S/C15H18O4/c1-7-3-10-9(8(2)14(17)19-10)5-15-6-18-11(13(7)15)4-12(15)16/h7,9-11,13H,2-6H2,1H3
Isomeric Smiles: CC1CC2C(CC34C1C(CC3=O)OC4)C(=C)C(=O)O2
Cas Id
Ob Score
Mol Logp: 1.4883
Num H Donors: 0
Num H Acceptors: 4
Num Rotatable Bonds: 0
Drug Likeness: 0.4900
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Microhelenin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Microhelenin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

microhelenin a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(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 2-methylbutanoate

Role

alias

Source

itcmdb_public

Preferred

Name

(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 2-methylbutanoate

Role

alias

Source

HERB_v2

Preferred

Name

3,4a,8-trimethyl-2,5-dioxo-3h,3ah,4h,7ah,8h,9h,9ah-azuleno(6,5-b)furan-4-yl 2-methylbutanoate

Role

alias

Source

itcmdb_public

Preferred

Name

3,4a,8-trimethyl-2,5-dioxo-3h,3ah,4h,7ah,8h,9h,9ah-azuleno(6,5-b)furan-4-yl 2-methylbutanoate

Role

alias

Source

HERB_v2

Preferred

Name

5H-4a,7-Ethano-4H-cyclohepta(1,2-b:4,5-c')difuran-2,11(3H)-dione, hexahydro-8-methyl-3-methylene-, (3aR,4aS,7R,7aS,8R,9aR)-

Role

alias

Source

HERB_v2

Preferred

Name

5H-4a,7-Ethano-4H-cyclohepta(1,2-b:4,5-c')difuran-2,11(3H)-dione, hexahydro-8-methyl-3-methylene-, (3aR,4aS,7R,7aS,8R,9aR)-

Role

alias

Source

itcmdb_public

Preferred

Name

5H-4a,7-Ethano-4H-cyclohepta(1,2-b:4,5-c')difuran-2,11(3H)-dione, hexahydro-8-methyl-3-methylene-, (3aR-(3aalpha,4aalpha,7alpha,7aalpha,8alpha,9aalpha))-

Role

alias

Source

itcmdb_public

Preferred

Name

5H-4a,7-Ethano-4H-cyclohepta(1,2-b:4,5-c')difuran-2,11(3H)-dione, hexahydro-8-methyl-3-methylene-, (3aR-(3aalpha,4aalpha,7alpha,7aalpha,8alpha,9aalpha))-

Role

alias

Source

HERB_v2

Preferred

Name

61490-63-9

Role

alias

Source

itcmdb_public

Preferred

Name

61490-63-9

Role

alias

Source

HERB_v2

Preferred

Name

9-methyl-4-methylidene-6,12-dioxatetracyclo[9.2.2.01,10.03,7]pentadecane-5,14-dione

Role

alias

Source

itcmdb_public

Preferred

Name

9-methyl-4-methylidene-6,12-dioxatetracyclo[9.2.2.01,10.03,7]pentadecane-5,14-dione

Role

alias

Source

HERB_v2

Preferred

Name

Microhelenin D

Role

alias

Source

itcmdb_public

Preferred

Name

Microhelenin D

Role

alias

Source

HERB_v2

Preferred

Name

Microhelenins

Role

alias

Source

HERB_v2

Preferred

Name

Microhelenins

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(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 2-methylbutanoate3,4a,8-trimethyl-2,5-dioxo-3h,3ah,4h,7ah,8h,9h,9ah-azuleno(6,5-b)furan-4-yl 2-methylbutanoate5H-4a,7-Ethano-4H-cyclohepta(1,2-b:4,5-c')difuran-2,11(3H)-dione, hexahydro-8-methyl-3-methylene-, (3aR,4aS,7R,7aS,8R,9aR)-5H-4a,7-Ethano-4H-cyclohepta(1,2-b:4,5-c')difuran-2,11(3H)-dione, hexahydro-8-methyl-3-methylene-, (3aR-(3aalpha,4aalpha,7alpha,7aalpha,8alpha,9aalpha))-61490-63-99-methyl-4-methylidene-6,12-dioxatetracyclo[9.2.2.01,10.03,7]pentadecane-5,14-dioneMicrohelenin DMicrohelenins

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN035506

Tcmid

14827

Tcm Id

20161233402662

Pub Chem

118701632162945

Tcmbank

TCMBANKIN031980

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C15H18O4/c1-7-3-10-9(8(2)14(17)19-10)5-15-6-18-11(13(7)15)4-12(15)16/h7,9-11,13H,2-6H2,1H3

Mol Wt

262.3049999999999

Smiles

CC1CC2C(CC34C1C(CC3=O)OC4)C(=C)C(=O)O2

Mol Log P

1.4883

In Ch Ikey

UAYKGHBWLFRCCG-UHFFFAOYSA-N

Num Hdonors

Drug Likeness

0.49

Num Hacceptors

Isomeric Smiles

CC1CC2C(CC34C1C(CC3=O)OC4)C(=C)C(=O)O2

Canonical Smiles

CC1CC2C(CC34C1C(CC3=O)OC4)C(=C)C(=O)O2

Herb Alias Names

MicroheleninsMicrohelenin D61490-63-99-methyl-4-methylidene-6,12-dioxatetracyclo[9.2.2.01,10.03,7]pentadecane-5,14-dione5H-4a,7-Ethano-4H-cyclohepta(1,2-b:4,5-c')difuran-2,11(3H)-dione, hexahydro-8-methyl-3-methylene-, (3aR,4aS,7R,7aS,8R,9aR)-5H-4a,7-Ethano-4H-cyclohepta(1,2-b:4,5-c')difuran-2,11(3H)-dione, hexahydro-8-methyl-3-methylene-, (3aR-(3aalpha,4aalpha,7alpha,7aalpha,8alpha,9aalpha))-(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 2-methylbutanoate(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 2-methylbutanoate3,4a,8-trimethyl-2,5-dioxo-3h,3ah,4h,7ah,8h,9h,9ah-azuleno(6,5-b)furan-4-yl 2-methylbutanoate

Molecular Weight

262.3 g/mol

Molecular Formula

C15H18O4

Molecular Formula

C15H18O4

Num Rotatable Bonds