Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 7Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9265
- Core Entity Id
- 13465
- Source Entity Count
- 1
- Preferred Name
- Abridin
- Name En
- Pubchem Id
- 163022134
- Smiles Canonical
- CC(C=CC(=O)C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
- Molecular Formula
- C25H36O2
- Molecular Weight
- 368.5610
- Inchikey
- CIPWTUUCAJDQRQ-XIGLMXCVSA-N
- Inchi
- InChI=1S/C25H36O2/c1-16(5-6-17(2)26)21-9-10-22-20-8-7-18-15-19(27)11-13-24(18,3)23(20)12-14-25(21,22)4/h5-6,15-16,20-23H,7-14H2,1-4H3/b6-5+/t16-,20+,21-,22+,23+,24+,25-/m1/s1
- Isomeric Smiles
- C[C@H](/C=C/C(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
- Cas Id
- 73030-56-5
- Ob Score
- 21.0136
- Mol Logp
- 5.9158
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Abridin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Abridin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Abridin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Abridin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Abridin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Abridin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
相思子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG SI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coralhead Plant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
73030-56-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
73030-56-5
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
相思子XIANG SI ZICoralhead Plant73030-56-5
Cross References
Trusted external identifiers retained for this final record.
Cas
73030-56-5
Herb
HBIN014234
Tcmid
12
Tcmsp
MOL007683
Sym Map
SMIT00712
Pub Chem
163022134
Tcmbank
TCMBANKIN042009
Etcm Ingredient
Abridin
Itcmdb Generated
ITX-INGREDIENT-F5DF23A3EE86
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H36O2/c1-16(5-6-17(2)26)21-9-10-22-20-8-7-18-15-19(27)11-13-24(18,3)23(20)12-14-25(21,22)4/h5-6,15-16,20-23H,7-14H2,1-4H3/b6-5+/t16-,20+,21-,22+,23+,24+,25-/m1/s1
Mol Wt
368.5610000000001
Cas Id
73030-56-5
Mol Log P
5.915800000000007
Version
v1,v2
In Ch Ikey
CIPWTUUCAJDQRQ-XIGLMXCVSA-N
Ob Score
21.0135776921.01357821.014
Suppress
0
Tcm Name
相思子
Tcm Name2
XIANG SI ZI
Mol2 Path
/TCM_database/2007_3d_all/00012.mol2
Reference
660
Num Hdonors
0
Tcm Name En
Coralhead Plant
Drug Likeness
0.58
Num Hacceptors
2
Isomeric Smiles
C[C@H](/C=C/C(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
Molecule Weight
368.61
Canonical Smiles
CC(C=CC(=O)C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Herb Alias Names
73030-56-5
Molecular Weight
368.270
Molecular Weight
368.55
Molecule Formula
C25H36O2
Molecular Formula
C25H36O2
Molecular Formula
C25H36O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.890
Quantitative Estimate Of Drug Likeness（Qed）
0.458