Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13837
- Core Entity Id
- 18550
- Source Entity Count
- 1
- Preferred Name
- Cascarillin d
- Name En
- Pubchem Id
- 102019104
- Smiles Canonical
- CC1C(CC2(C(C13CC(OC3O)C4=COC=C4)CCC=C2C)C)OC(=O)C
- Molecular Formula
- C22H30O5
- Molecular Weight
- 374.4770
- Inchikey
- IHBGLDMSFNUTEZ-RDLKJINKSA-N
- Inchi
- InChI=1S/C22H30O5/c1-13-6-5-7-19-21(13,4)10-17(26-15(3)23)14(2)22(19)11-18(27-20(22)24)16-8-9-25-12-16/h6,8-9,12,14,17-20,24H,5,7,10-11H2,1-4H3/t14-,17+,18?,19+,20?,21+,22-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H](C[C@]2([C@H]([C@]13CC(OC3O)C4=COC=C4)CCC=C2C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3799
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cascarillin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cascarillin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cascarillin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苦香树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU XIANG SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cascarilla
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
cascarillin c
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
苦香树KU XIANG SHUCascarillacascarillin c
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019840HBIN019839
Tcmid
32513250
Pub Chem
102019104
Tcmbank
TCMBANKIN007280TCMBANKIN038496TCMBANKIN060307
Itcmdb Generated
ITX-INGREDIENT-560CAA5A1878
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O5/c1-13-6-5-7-19-21(13,4)10-17(26-15(3)23)14(2)22(19)11-18(27-20(22)24)16-8-9-25-12-16/h6,8-9,12,14,17-20,24H,5,7,10-11H2,1-4H3/t14-,17+,18?,19+,20?,21+,22-/m0/s1
Mol Wt
374.4770000000002
Smiles
CC1C(CC2(C(C13CC(OC3O)C4=COC=C4)CCC=C2C)C)OC(=O)C
Mol Log P
4.379900000000004
In Ch Ikey
IHBGLDMSFNUTEZ-RDLKJINKSA-N
Tcm Name
苦香树
Tcm Name2
KU XIANG SHU
Mol2 Path
/TCM_database/2007_3d_all/03251.mol2
Reference
5165
Num Hdonors
1
Tcm Name En
Cascarilla
Drug Likeness
0.614
Num Hacceptors
5
Isomeric Smiles
C[C@H]1[C@@H](C[C@]2([C@H]([C@]13CC(OC3O)C4=COC=C4)CCC=C2C)C)OC(=O)C
Canonical Smiles
CC1C(CC2(C(C13CC(OC3O)C4=COC=C4)CCC=C2C)C)OC(=O)C
Molecular Weight
374.5 g/mol
Molecular Formula
C22H30O5
Molecular Formula
C22H30O5
Num Rotatable Bonds
2