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
- 35874
- Core Entity Id
- 43063
- Source Entity Count
- 1
- Preferred Name
- Trisaspidin
- Name En
- Pubchem Id
- 12444534
- Smiles Canonical
- CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O
- Molecular Formula
- C36H44O12
- Molecular Weight
- 668.7360
- Inchikey
- RWOLYHCDSFYHPG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C36H44O12/c1-8-11-21(37)24-29(42)18(14-17-27(40)16(4)33(48-7)25(31(17)44)22(38)12-9-2)28(41)19(30(24)43)15-20-32(45)26(23(39)13-10-3)35(47)36(5,6)34(20)46/h40-46H,8-15H2,1-7H3
- Isomeric Smiles
- CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.2328
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trisaspidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trisaspidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
trisaspidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Filixsaure
Role
alias
Source
HERB_v2
Preferred
No
Name
Filixsaure
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Filixsaure
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047212
Npass
NPC259564
Tcmid
22013
Pub Chem
12444534
Tcmbank
TCMBANKIN041268
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H44O12/c1-8-11-21(37)24-29(42)18(14-17-27(40)16(4)33(48-7)25(31(17)44)22(38)12-9-2)28(41)19(30(24)43)15-20-32(45)26(23(39)13-10-3)35(47)36(5,6)34(20)46/h40-46H,8-15H2,1-7H3
Mol Wt
668.7360000000003
Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O
Mol Log P
6.232820000000009
In Ch Ikey
RWOLYHCDSFYHPG-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/22029.mol2
Reference
660
Num Hdonors
7
Drug Likeness
0.088
Num Hacceptors
12
Isomeric Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O
Canonical Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O
Herb Alias Names
Filixsaure
Molecular Weight
668.7 g/mol
Molecular Formula
C36H44O12
Molecular Formula
C36H44O12
Num Rotatable Bonds
14