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
- 20651
- Core Entity Id
- 26135
- Source Entity Count
- 1
- Preferred Name
- Goniolactone c
- Name En
- Pubchem Id
- 10939646
- Smiles Canonical
- C1C=CC(=O)OC1C(C(C2=CC=CC=C2)C3=C(C=C(C4=C3OC(CC4=O)C5=CC=CC=C5)O)O)O
- Molecular Formula
- C28H24O7
- Molecular Weight
- 472.4930
- Inchikey
- DMRJPGBYRJDSKA-QRSXMVCTSA-N
- Inchi
- InChI=1S/C28H24O7/c29-18-14-19(30)26(28-25(18)20(31)15-22(35-28)16-8-3-1-4-9-16)24(17-10-5-2-6-11-17)27(33)21-12-7-13-23(32)34-21/h1-11,13-14,21-22,24,27,29-30,33H,12,15H2/t21-,22+,24+,27+/m1/s1
- Isomeric Smiles
- C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)C3=C(C=C(C4=C3O[C@@H](CC4=O)C5=CC=CC=C5)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.1688
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Goniolactone C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Goniolactone C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Goniolactone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Goniolactone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
哥纳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GE NA XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cheliensis Goniothalamus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-8-[(1S,2R)-2-hydroxy-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,7-dihydroxy-8-[(1S,2R)-2-hydroxy-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
437986-72-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
437986-72-6
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
哥纳香GE NA XIANGCheliensis Goniothalamus(2S)-5,7-dihydroxy-8-[(1S,2R)-2-hydroxy-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one437986-72-6
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028318
Tcmid
8940
Pub Chem
10939646
Tcmbank
TCMBANKIN049470
Etcm Ingredient
Goniolactone C
Itcmdb Generated
ITX-INGREDIENT-EBD45B7CE288
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H24O7/c29-18-14-19(30)26(28-25(18)20(31)15-22(35-28)16-8-3-1-4-9-16)24(17-10-5-2-6-11-17)27(33)21-12-7-13-23(32)34-21/h1-11,13-14,21-22,24,27,29-30,33H,12,15H2/t21-,22+,24+,27+/m1/s1
Mol Wt
472.4930000000002
Mol Log P
4.168800000000006
In Ch Ikey
DMRJPGBYRJDSKA-QRSXMVCTSA-N
Tcm Name
哥纳香
Tcm Name2
GE NA XIANG
Mol2 Path
/TCM_database/2007_3d_all/08941.mol2
Reference
4631
Num Hdonors
3
Tcm Name En
Cheliensis Goniothalamus
Drug Likeness
0.478
Num Hacceptors
7
Isomeric Smiles
C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)C3=C(C=C(C4=C3O[C@@H](CC4=O)C5=CC=CC=C5)O)O)O
Canonical Smiles
C1C=CC(=O)OC1C(C(C2=CC=CC=C2)C3=C(C=C(C4=C3OC(CC4=O)C5=CC=CC=C5)O)O)O
Herb Alias Names
(2S)-5,7-dihydroxy-8-[(1S,2R)-2-hydroxy-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one(2S)-5,7-dihydroxy-8-((1S,2R)-2-hydroxy-2-((2R)-6-oxo-2,3-dihydropyran-2-yl)-1-phenylethyl)-2-phenyl-2,3-dihydrochromen-4-one437986-72-6
Molecular Weight
472.150
Molecular Weight
472.5 g/mol
Molecular Formula
C28H24O7
Molecular Formula
C28H24O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.960
Quantitative Estimate Of Drug Likeness（Qed）
0.478