Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20647
- Core Entity Id
- 26131
- Source Entity Count
- 1
- Preferred Name
- Goniodiol-7-monoacetate
- Name En
- Pubchem Id
- 126414
- Smiles Canonical
- CC(=O)OC(C1CC=CC(=O)O1)C(C2=CC=CC=C2)O
- Molecular Formula
- C15H16O5
- Molecular Weight
- 276.2880
- Inchikey
- ZBNYDADZMLZTAX-YUELXQCFSA-N
- Inchi
- InChI=1S/C15H16O5/c1-10(16)19-15(12-8-5-9-13(17)20-12)14(18)11-6-3-2-4-7-11/h2-7,9,12,14-15,18H,8H2,1H3/t12-,14-,15+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]([C@H]1CC=CC(=O)O1)[C@@H](C2=CC=CC=C2)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5234
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Goniodiol-7-monoacetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Goniodiol-7-monoacetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Goniodiol-7-monoacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Goniodiol-7-monoacetate
Role
preferred
Source
ETCM_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
2H-Pyran-2-one,6-[(1R,2R)-1-(acetyloxy)-2-hydroxy-2-phenylethyl]-5,6-dihydro-, (6R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Pyran-2-one,6-[(1R,2R)-1-(acetyloxy)-2-hydroxy-2-phenylethyl]-5,6-dihydro-, (6R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Acetylgoniodiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Acetylgoniodiol
Role
alias
Source
HERB_v2
Preferred
No
Name
96422-53-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
96422-53-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948914
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948914
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL454527
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL454527
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30914520
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30914520
Role
alias
Source
HERB_v2
Preferred
No
Name
Goniodiol 7-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Goniodiol 7-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Goniodiol monoacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Goniodiol monoacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R)-2-hydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R)-2-hydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate
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 Goniothalamus2H-Pyran-2-one,6-[(1R,2R)-1-(acetyloxy)-2-hydroxy-2-phenylethyl]-5,6-dihydro-, (6R)-7-Acetylgoniodiol96422-53-6AKOS032948914CHEMBL454527DTXSID30914520Goniodiol 7-acetateGoniodiol monoacetate[(1R,2R)-2-hydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028312
Npass
NPC136962
Tcmid
89348935
Pub Chem
126414
Tcmbank
TCMBANKIN027310
Etcm Ingredient
Goniodiol-7-monoacetate
Itcmdb Generated
ITX-INGREDIENT-25B4D611A7BAITX-INGREDIENT-726533B42D87
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H16O5/c1-10(16)19-15(12-8-5-9-13(17)20-12)14(18)11-6-3-2-4-7-11/h2-7,9,12,14-15,18H,8H2,1H3/t12-,14-,15+/m1/s1
Mol Wt
276.288
Mol Log P
1.5234
In Ch Ikey
ZBNYDADZMLZTAX-YUELXQCFSA-N
Tcm Name
台湾哥纳香
Tcm Name2
TAI WAN GE NA XIANG
Mol2 Path
/TCM_database/2007_3d_all/08935.mol2
Reference
4686, 5056
Num Hdonors
1
Tcm Name En
Taiwan Goniothalamus
Drug Likeness
0.844
Num Hacceptors
5
Isomeric Smiles
CC(=O)O[C@@H]([C@H]1CC=CC(=O)O1)[C@@H](C2=CC=CC=C2)O
Canonical Smiles
CC(=O)OC(C1CC=CC(=O)O1)C(C2=CC=CC=C2)O
Herb Alias Names
Goniodiol 7-acetate96422-53-6[(1R,2R)-2-hydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate7-AcetylgoniodiolGoniodiol monoacetate2H-Pyran-2-one,6-[(1R,2R)-1-(acetyloxy)-2-hydroxy-2-phenylethyl]-5,6-dihydro-, (6R)-CHEMBL454527DTXSID30914520AKOS032948914
Molecular Weight
276.100
Molecular Formula
C15H16O5
Molecular Formula
C15H16O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.667