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
- 20650
- Core Entity Id
- 26134
- Source Entity Count
- 1
- Preferred Name
- Goniolactone b
- Name En
- Pubchem Id
- 5478949
- Smiles Canonical
- C1C=CC(=O)OC1C(C(C2=CC=CC=C2)C3=C(C4=C(C=C3O)OC(CC4=O)C5=CC=CC=C5)O)O
- Molecular Formula
- C28H24O7
- Molecular Weight
- 472.4930
- Inchikey
- NVXSIKNLZGNCDG-XLQFRCBESA-N
- Inchi
- InChI=1S/C28H24O7/c29-18-14-21(16-8-3-1-4-9-16)34-22-15-19(30)26(28(33)25(18)22)24(17-10-5-2-6-11-17)27(32)20-12-7-13-23(31)35-20/h1-11,13,15,20-21,24,27,30,32-33H,12,14H2/t20-,21+,24+,27+/m1/s1
- Isomeric Smiles
- C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)C3=C(C4=C(C=C3O)O[C@@H](CC4=O)C5=CC=CC=C5)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 B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Goniolactone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Goniolactone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
goniolactone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-5,7-dihydroxy-6-[(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
(2S)-5,7-dihydroxy-6-[(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
437986-71-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
437986-71-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464289
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464289
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-5,7-dihydroxy-6-[(1S,2R)-2-hydroxy-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one437986-71-5CHEMBL464289
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028317
Npass
NPC97812
Tcmid
8939
Pub Chem
5478949
Tcmbank
TCMBANKIN049508
Etcm Ingredient
Goniolactone B
Itcmdb Generated
ITX-INGREDIENT-6EEAB20562AD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H24O7/c29-18-14-21(16-8-3-1-4-9-16)34-22-15-19(30)26(28(33)25(18)22)24(17-10-5-2-6-11-17)27(32)20-12-7-13-23(31)35-20/h1-11,13,15,20-21,24,27,30,32-33H,12,14H2/t20-,21+,24+,27+/m1/s1
Mol Wt
472.4930000000002
Smiles
C1C=CC(=O)OC1C(C(C2=CC=CC=C2)C3=C(C4=C(C=C3O)OC(CC4=O)C5=CC=CC=C5)O)O
Mol Log P
4.168800000000005
In Ch Ikey
NVXSIKNLZGNCDG-XLQFRCBESA-N
Mol2 Path
/TCM_database/2007_3d_all/08940.mol2
Reference
4631
Num Hdonors
3
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(C4=C(C=C3O)O[C@@H](CC4=O)C5=CC=CC=C5)O)O
Canonical Smiles
C1C=CC(=O)OC1C(C(C2=CC=CC=C2)C3=C(C4=C(C=C3O)OC(CC4=O)C5=CC=CC=C5)O)O
Herb Alias Names
(2S)-5,7-dihydroxy-6-[(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-6-((1S,2R)-2-hydroxy-2-((2R)-6-oxo-2,3-dihydropyran-2-yl)-1-phenylethyl)-2-phenyl-2,3-dihydrochromen-4-oneCHEMBL464289437986-71-5
Molecular Weight
472.150
Molecular Weight
472.5 g/mol
Molecular Formula
C28H24O7
Molecular Formula
C28H24O7
Molecular Formula
C28H24O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.938
Quantitative Estimate Of Drug Likeness（Qed）
0.478