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
- 37058
- Core Entity Id
- 44393
- Source Entity Count
- 1
- Preferred Name
- Yuzurimicacid b
- Name En
- Pubchem Id
- 102074151
- Smiles Canonical
- CC1CN2CC3CCC4=C5C(CC4)C(CC56C2C1CCC63COC(=O)C)C(=O)O
- Molecular Formula
- C24H33NO4
- Molecular Weight
- 399.5310
- Inchikey
- IHVFWTKRIURIBX-MMSNOTFYSA-N
- Inchi
- InChI=1S/C24H33NO4/c1-13-10-25-11-16-5-3-15-4-6-18-19(22(27)28)9-24(20(15)18)21(25)17(13)7-8-23(16,24)12-29-14(2)26/h13,16-19,21H,3-12H2,1-2H3,(H,27,28)/t13-,16+,17+,18-,19-,21+,23-,24?/m1/s1
- Isomeric Smiles
- C[C@@H]1CN2C[C@@H]3CCC4=C5[C@H](CC4)[C@@H](CC56[C@@H]2[C@H]1CC[C@]63COC(=O)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.4873
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yuzurimic acid B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Yuzurimicacid b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yuzurimicacid b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
牛耳枫子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU ER FENG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Calyx-shaped Daphniphyllum Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Yuzurimic acid B牛耳枫子NIU ER FENG ZICalyx-shaped Daphniphyllum Fruit
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048707
Tcmid
22943
Pub Chem
102074151
Tcmbank
TCMBANKIN001474TCMBANKIN033585
Itcmdb Generated
ITX-INGREDIENT-CD3CD19BB5A0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H33NO4/c1-13-10-25-11-16-5-3-15-4-6-18-19(22(27)28)9-24(20(15)18)21(25)17(13)7-8-23(16,24)12-29-14(2)26/h13,16-19,21H,3-12H2,1-2H3,(H,27,28)/t13-,16+,17+,18-,19-,21+,23-,24?/m1/s1
Mol Wt
399.5310000000002
Smiles
CC1CN2CC3CCC4=C5C(CC4)C(CC56C2C1CCC63COC(=O)C)C(=O)O
Mol Log P
3.487300000000002
In Ch Ikey
IHVFWTKRIURIBX-MMSNOTFYSA-N
Tcm Name
牛耳枫子
Tcm Name2
NIU ER FENG ZI
Mol2 Path
/TCM_database/2007_3d_all/22959.mol2
Reference
4754
Num Hdonors
1
Tcm Name En
Calyx-shaped Daphniphyllum Fruit
Drug Likeness
0.581
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CN2C[C@@H]3CCC4=C5[C@H](CC4)[C@@H](CC56[C@@H]2[C@H]1CC[C@]63COC(=O)C)C(=O)O
Canonical Smiles
CC1CN2CC3CCC4=C5C(CC4)C(CC56C2C1CCC63COC(=O)C)C(=O)O
Molecular Weight
399.5 g/mol
Molecular Formula
C24H33NO4
Molecular Formula
C24H33NO4
Num Rotatable Bonds
3