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
- 20653
- Core Entity Id
- 26138
- Source Entity Count
- 1
- Preferred Name
- Goniolactone e
- Name En
- Pubchem Id
- 11812741
- Smiles Canonical
- C1C2C(CC(=O)O2)OC1C(C3=CC=CC=C3)OC4=CC(=C5C(=O)CC(OC5=C4)C6=CC=CC=C6)O
- Molecular Formula
- C28H24O7
- Molecular Weight
- 472.4930
- Inchikey
- FBEFSQXVOZIBTF-WHLVAYQISA-N
- Inchi
- InChI=1S/C28H24O7/c29-19-11-18(12-24-27(19)20(30)13-21(33-24)16-7-3-1-4-8-16)32-28(17-9-5-2-6-10-17)25-14-22-23(34-25)15-26(31)35-22/h1-12,21-23,25,28-29H,13-15H2/t21-,22+,23+,25-,28-/m0/s1
- Isomeric Smiles
- C1[C@@H]2[C@@H](CC(=O)O2)O[C@@H]1[C@H](C3=CC=CC=C3)OC4=CC(=C5C(=O)C[C@H](OC5=C4)C6=CC=CC=C6)O
- Cas Id
- Ob Score
- Mol Logp
- 4.6918
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Goniolactone E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Goniolactone e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Goniolactone e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
goniolactone e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028320
Npass
NPC151043
Tcmid
8942
Pub Chem
11812741
Tcmbank
TCMBANKIN050112
Etcm Ingredient
Goniolactone E
Itcmdb Generated
ITX-INGREDIENT-25DF73C24CAB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H24O7/c29-19-11-18(12-24-27(19)20(30)13-21(33-24)16-7-3-1-4-8-16)32-28(17-9-5-2-6-10-17)25-14-22-23(34-25)15-26(31)35-22/h1-12,21-23,25,28-29H,13-15H2/t21-,22+,23+,25-,28-/m0/s1
Mol Wt
472.4930000000002
Smiles
C1C2C(CC(=O)O2)OC1C(C3=CC=CC=C3)OC4=CC(=C5C(=O)CC(OC5=C4)C6=CC=CC=C6)O
Mol Log P
4.691800000000005
In Ch Ikey
FBEFSQXVOZIBTF-WHLVAYQISA-N
Mol2 Path
/TCM_database/2007_3d_all/08943.mol2
Reference
4631
Num Hdonors
1
Drug Likeness
0.539
Num Hacceptors
7
Isomeric Smiles
C1[C@@H]2[C@@H](CC(=O)O2)O[C@@H]1[C@H](C3=CC=CC=C3)OC4=CC(=C5C(=O)C[C@H](OC5=C4)C6=CC=CC=C6)O
Canonical Smiles
C1C2C(CC(=O)O2)OC1C(C3=CC=CC=C3)OC4=CC(=C5C(=O)CC(OC5=C4)C6=CC=CC=C6)O
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)
0.781
Quantitative Estimate Of Drug Likeness（Qed）
0.539