ITCMDBv1
IngredientID 37762

11-methoxy-5,6-dihydroyangonin

C16H18O5

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37762
Core Entity Id
58733
Source Entity Count
1
Preferred Name
11-methoxy-5,6-dihydroyangonin
Name En
Pubchem Id
636590
Smiles Canonical
COC1=CC(=O)OC(C1)C=CC2=CC(=C(C=C2)OC)OC
Molecular Formula
C16H18O5
Molecular Weight
290.3150
Inchikey
FISBBPCLKKQWQA-FUEXJSSKSA-N
Inchi
InChI=1S/C16H18O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h4-8,10,12H,9H2,1-3H3/b6-4+/t12-/m0/s1
Isomeric Smiles
COC1=CC(=O)O[C@H](C1)/C=C/C2=CC(=C(C=C2)OC)OC
Cas Id
Ob Score
Mol Logp
2.5628
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
5
Drug Likeness
0.7800
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
11-Methoxy-5,6-dihydroyangonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
11-methoxy-5,6-dihydroyangonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11-methoxy-5,6-dihydroyangonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11-methoxy-5,6-dihydroyangonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2H-pyran-2-one, 6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dihydro-4-methoxy-, (6R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-pyran-2-one, 6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dihydro-4-methoxy-, (6R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[2-(3,4-Dimethoxy-phenyl)-vinyl]-4-methoxy-5,6-dihydro-pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[2-(3,4-Dimethoxy-phenyl)-vinyl]-4-methoxy-5,6-dihydro-pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C16H18O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h4-8,10,12H,9H2,1-3H3/b6-4+/t12-/m0/s
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C16H18O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h4-8,10,12H,9H2,1-3H3/b6-4+/t12-/m0/s
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18214391
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18214391
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2H-pyran-2-one, 6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dihydro-4-methoxy-, (6R)-6-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one6-[2-(3,4-Dimethoxy-phenyl)-vinyl]-4-methoxy-5,6-dihydro-pyran-2-oneInChI=1/C16H18O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h4-8,10,12H,9H2,1-3H3/b6-4+/t12-/m0/sSCHEMBL18214391

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN000465
Tcmid
13908
Pub Chem
636590
Tcmbank
TCMBANKIN044612
Etcm Ingredient
11-Methoxy-5,6-dihydroyangonin
Itcmdb Generated
ITX-INGREDIENT-71B696525C5B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C16H18O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h4-8,10,12H,9H2,1-3H3/b6-4+/t12-/m0/s1
Mol Wt
290.3150000000001
Smiles
COC1=CC(=O)OC(C1)C=CC2=CC(=C(C=C2)OC)OC
Mol Log P
2.5628
In Ch Ikey
FISBBPCLKKQWQA-FUEXJSSKSA-N
Mol2 Path
/TCM_database/2007_3d_all/13915.mol2
Reference
1995
Num Hdonors
0
Drug Likeness
0.78
Num Hacceptors
5
Isomeric Smiles
COC1=CC(=O)O[C@H](C1)/C=C/C2=CC(=C(C=C2)OC)OC
Canonical Smiles
COC1=CC(=O)OC(C1)C=CC2=CC(=C(C=C2)OC)OC
Herb Alias Names
SCHEMBL182143916-[2-(3,4-Dimethoxy-phenyl)-vinyl]-4-methoxy-5,6-dihydro-pyran-2-one2H-pyran-2-one, 6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dihydro-4-methoxy-, (6R)-6-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-4-methoxy-5,6-dihydro-2H-pyran-2-oneInChI=1/C16H18O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h4-8,10,12H,9H2,1-3H3/b6-4+/t12-/m0/s
Molecular Weight
290.120
Molecular Weight
290.31 g/mol
Molecular Formula
C16H18O5
Molecular Formula
C16H18O5
Molecular Formula
C16H18O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.900
Quantitative Estimate Of Drug Likeness（Qed）
0.780