Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23109
- Core Entity Id
- 28874
- Source Entity Count
- 1
- Preferred Name
- Isozeylanone
- Name En
- Pubchem Id
- 100947536
- Smiles Canonical
- CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)CC3=CC(=O)C4=C(C3=O)C=CC=C4O
- Molecular Formula
- C22H14O6
- Molecular Weight
- 374.3480
- Inchikey
- CEBZDZOZLNOOFL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H14O6/c1-10-14(22(28)19-13(20(10)26)5-3-7-16(19)24)8-11-9-17(25)18-12(21(11)27)4-2-6-15(18)23/h2-7,9,23-24H,8H2,1H3
- Isomeric Smiles
- CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)CC3=CC(=O)C4=C(C3=O)C=CC=C4O
- Cas Id
- Ob Score
- Mol Logp
- 3.1890
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isozeylanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isozeylanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isozeylanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isozeylanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
白花丹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HUA DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteflower Leadword
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白花丹BAI HUA DANWhiteflower Leadword
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031371
Npass
NPC37984
Tcmid
11787
Pub Chem
100947536
Tcmbank
TCMBANKIN045172
Etcm Ingredient
Isozeylanone
Itcmdb Generated
ITX-INGREDIENT-AD079D9D560A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H14O6/c1-10-14(22(28)19-13(20(10)26)5-3-7-16(19)24)8-11-9-17(25)18-12(21(11)27)4-2-6-15(18)23/h2-7,9,23-24H,8H2,1H3
Mol Wt
374.3480000000001
Mol Log P
3.189000000000002
In Ch Ikey
CEBZDZOZLNOOFL-UHFFFAOYSA-N
Tcm Name
白花丹
Tcm Name2
BAI HUA DAN
Mol2 Path
/TCM_database/2007_3d_all/11790.mol2
Reference
1521, 4185
Num Hdonors
2
Tcm Name En
Whiteflower Leadword
Drug Likeness
0.836
Num Hacceptors
6
Isomeric Smiles
CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)CC3=CC(=O)C4=C(C3=O)C=CC=C4O
Canonical Smiles
CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)CC3=CC(=O)C4=C(C3=O)C=CC=C4O
Molecular Weight
374.080
Molecular Weight
374.3 g/mol
Molecular Formula
C22H14O6
Molecular Formula
C22H14O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.921
Quantitative Estimate Of Drug Likeness（Qed）
0.381