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
- 18421
- Core Entity Id
- 23654
- Source Entity Count
- 1
- Preferred Name
- Erigerenone a
- Name En
- Pubchem Id
- 101248508
- Smiles Canonical
- CC=CC1C(C(=O)C=C1OC)CC(=O)OC
- Molecular Formula
- C12H16O4
- Molecular Weight
- 224.2560
- Inchikey
- WEXBONOFEQOHQL-NSVKDGAOSA-N
- Inchi
- InChI=1S/C12H16O4/c1-4-5-8-9(6-12(14)16-3)10(13)7-11(8)15-2/h4-5,7-9H,6H2,1-3H3/b5-4-/t8-,9-/m0/s1
- Isomeric Smiles
- C/C=C\[C@H]1[C@@H](C(=O)C=C1OC)CC(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.4710
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erigerenone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Erigerenone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
erigerenone a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025563
Tcmid
7254
Pub Chem
101248508
Tcmbank
TCMBANKIN045989
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H16O4/c1-4-5-8-9(6-12(14)16-3)10(13)7-11(8)15-2/h4-5,7-9H,6H2,1-3H3/b5-4-/t8-,9-/m0/s1
Mol Wt
224.2559999999999
Smiles
CC=CC1C(C(=O)C=C1OC)CC(=O)OC
Mol Log P
1.471
In Ch Ikey
WEXBONOFEQOHQL-NSVKDGAOSA-N
Mol2 Path
/TCM_database/2007_3d_all/07255.mol2
Reference
4366
Num Hdonors
0
Drug Likeness
0.536
Num Hacceptors
4
Isomeric Smiles
C/C=C\[C@H]1[C@@H](C(=O)C=C1OC)CC(=O)OC
Canonical Smiles
CC=CC1C(C(=O)C=C1OC)CC(=O)OC
Molecular Formula
C12H16O4
Molecular Formula
C12H16O4
Num Rotatable Bonds
4