Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20646
- Core Entity Id
- 26130
- Source Entity Count
- 1
- Preferred Name
- Goniobutenolide a
- Name En
- Pubchem Id
- 11770317
- Smiles Canonical
- C1=CC=C(C=C1)C(C(C=C2C=CC(=O)O2)O)O
- Molecular Formula
- C13H12O4
- Molecular Weight
- 232.2350
- Inchikey
- XDLSRIVPCBODNQ-YRFMYUJQSA-N
- Inchi
- InChI=1S/C13H12O4/c14-11(8-10-6-7-12(15)17-10)13(16)9-4-2-1-3-5-9/h1-8,11,13-14,16H/b10-8+/t11-,13+/m0/s1
- Isomeric Smiles
- C1=CC=C(C=C1)[C@H]([C@H](/C=C/2\C=CC(=O)O2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0778
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Goniobutenolide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Goniobutenolide A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Goniobutenolide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Goniobutenolide a
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
(5E)-5-[(2S,3R)-2,3-Dihydroxy-3-phenylpropylidene]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5E)-5-[(2S,3R)-2,3-Dihydroxy-3-phenylpropylidene]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3775075
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3775075
Role
alias
Source
HERB_v2
Preferred
No
Name
goniobutenolide b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
台湾哥纳香TAI WAN GE NA XIANGTaiwan Goniothalamus(5E)-5-[(2S,3R)-2,3-Dihydroxy-3-phenylpropylidene]furan-2-oneCHEMBL3775075goniobutenolide b
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028310HBIN028311
Npass
NPC82426
Tcmid
89318932
Pub Chem
11770317
Tcmbank
TCMBANKIN001743TCMBANKIN058300
Etcm Ingredient
Goniobutenolide A
Itcmdb Generated
ITX-INGREDIENT-4D2D6B113FADITX-INGREDIENT-6EEFBDF63E11
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H12O4/c14-11(8-10-6-7-12(15)17-10)13(16)9-4-2-1-3-5-9/h1-8,11,13-14,16H/b10-8+/t11-,13+/m0/s1
Mol Wt
232.235
Smiles
C1=CC=C(C=C1)C(C(C=C2C=CC(=O)O2)O)O
Mol Log P
1.0778
In Ch Ikey
XDLSRIVPCBODNQ-YRFMYUJQSA-N
Tcm Name
台湾哥纳香
Tcm Name2
TAI WAN GE NA XIANG
Mol2 Path
/TCM_database/2007_3d_all/08932.mol2
Reference
5056
Num Hdonors
2
Tcm Name En
Taiwan Goniothalamus
Drug Likeness
0.765
Num Hacceptors
4
Isomeric Smiles
C1=CC=C(C=C1)[C@H]([C@H](/C=C/2\C=CC(=O)O2)O)O
Canonical Smiles
C1=CC=C(C=C1)C(C(C=C2C=CC(=O)O2)O)O
Herb Alias Names
CHEMBL3775075(5E)-5-[(2S,3R)-2,3-Dihydroxy-3-phenylpropylidene]furan-2-one
Molecular Weight
232.070
Molecular Weight
232.23 g/mol
Molecular Formula
C13H12O4
Molecular Formula
C13H12O4
Molecular Formula
C13H12O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.843