Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7971
- Core Entity Id
- 12035
- Source Entity Count
- 1
- Preferred Name
- (6r,7r,8r)-8-methoxygoniodiol
- Name En
- Pubchem Id
- 44566796
- Smiles Canonical
- COC(C1=CC=CC=C1)C(C2CC=CC(=O)O2)O
- Molecular Formula
- C14H16O4
- Molecular Weight
- 248.2780
- Inchikey
- OGXADNXQFFRXMG-KWCYVHTRSA-N
- Inchi
- InChI=1S/C14H16O4/c1-17-14(10-6-3-2-4-7-10)13(16)11-8-5-9-12(15)18-11/h2-7,9,11,13-14,16H,8H2,1H3/t11-,13+,14-/m1/s1
- Isomeric Smiles
- CO[C@H](C1=CC=CC=C1)[C@H]([C@H]2CC=CC(=O)O2)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6067
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(6R,7R,8R)-8-Methoxygoniodiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(6R,7R,8R)-8-Methoxygoniodiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6r,7r,8r)-8-methoxygoniodiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(6r,7r,8r)-8-methoxygoniodiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
台湾哥纳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN GE NA XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Goniothalamus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-8-Methoxygoniodiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-((1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl)-2,3-dihydropyran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-2,3-dihydropyran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-5,6-Dihydro-6-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-2H-pyran-2-one (ACI)
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-5,6-Dihydro-6-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-2H-pyran-2-one (ACI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-pyran-2-one, 5,6-dihydro-6-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-, (6R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-pyran-2-one, 5,6-dihydro-6-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-, (6R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(1-Hydroxy-2-methoxy-2-phenyl-ethyl)-5,6-dihydro-pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(1-Hydroxy-2-methoxy-2-phenyl-ethyl)-5,6-dihydro-pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Methoxygoniodiol
Role
alias
Source
HERB_v2
Preferred
No
Name
D-threo-Hept-2-enonic acid, 2,3,4-trideoxy-7-O-methyl-7-C-phenyl-, d-lactone, (7R)- (9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
D-threo-Hept-2-enonic acid, 2,3,4-trideoxy-7-O-methyl-7-C-phenyl-, d-lactone, (7R)- (9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
rel-(6R)-6-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-5,6-dihydro-2H-pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
rel-(6R)-6-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-5,6-dihydro-2H-pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
台湾哥纳香TAI WAN GE NA XIANGTaiwan Goniothalamus(+)-8-Methoxygoniodiol(2R)-2-((1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl)-2,3-dihydropyran-6-one(2R)-2-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-2,3-dihydropyran-6-one(6R)-5,6-Dihydro-6-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-2H-pyran-2-one (ACI)2H-pyran-2-one, 5,6-dihydro-6-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-, (6R)-6-(1-Hydroxy-2-methoxy-2-phenyl-ethyl)-5,6-dihydro-pyran-2-one8-MethoxygoniodiolD-threo-Hept-2-enonic acid, 2,3,4-trideoxy-7-O-methyl-7-C-phenyl-, d-lactone, (7R)- (9CI)rel-(6R)-6-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-5,6-dihydro-2H-pyran-2-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012779
Npass
NPC474376
Tcmid
13936
Pub Chem
44566796637248
Tcmbank
TCMBANKIN038772
Etcm Ingredient
(6R,7R,8R)-8-Methoxygoniodiol
Itcmdb Generated
ITX-INGREDIENT-40EE23A835DE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H16O4/c1-17-14(10-6-3-2-4-7-10)13(16)11-8-5-9-12(15)18-11/h2-7,9,11,13-14,16H,8H2,1H3/t11-,13+,14-/m1/s1
Mol Wt
248.278
Mol Log P
1.6067
In Ch Ikey
OGXADNXQFFRXMG-KWCYVHTRSA-N
Tcm Name
台湾哥纳香
Tcm Name2
TAI WAN GE NA XIANG
Mol2 Path
/TCM_database/2007_3d_all/13943.mol2
Reference
4686, 5056
Num Hdonors
1
Tcm Name En
Taiwan Goniothalamus
Drug Likeness
0.822
Num Hacceptors
4
Isomeric Smiles
CO[C@H](C1=CC=CC=C1)[C@H]([C@H]2CC=CC(=O)O2)O
Canonical Smiles
COC(C1=CC=CC=C1)C(C2CC=CC(=O)O2)O
Herb Alias Names
8-Methoxygoniodiol(2R)-2-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-2,3-dihydropyran-6-one6-(1-Hydroxy-2-methoxy-2-phenyl-ethyl)-5,6-dihydro-pyran-2-one2H-pyran-2-one, 5,6-dihydro-6-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-, (6R)-rel-(6R)-6-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-5,6-dihydro-2H-pyran-2-one(2R)-2-((1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl)-2,3-dihydropyran-6-one2H-pyran-2-one, 5,6-dihydro-6-((1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl)-, (6R)-rel-(6R)-6-((1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl)-5,6-dihydro-2H-pyran-2-one(6R)-5,6-Dihydro-6-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-2H-pyran-2-one (ACI)D-threo-Hept-2-enonic acid, 2,3,4-trideoxy-7-O-methyl-7-C-phenyl-, d-lactone, (7R)- (9CI)(+)-8-Methoxygoniodiol8-Methoxygoniodiol
Molecular Weight
248.100
Molecular Weight
248.27 g/mol
Molecular Formula
C14H16O4
Molecular Formula
C14H16O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.649