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
- 30219
- Core Entity Id
- 36774
- Source Entity Count
- 1
- Preferred Name
- Plocoralide c
- Name En
- Pubchem Id
- 11452326
- Smiles Canonical
- CC(=CC(Cl)Cl)C(C=CC(C)(CBr)Cl)Br
- Molecular Formula
- C10H13Br2Cl3
- Molecular Weight
- 399.3810
- Inchikey
- XYWJXYNATGBZQB-BZDQXIRASA-N
- Inchi
- InChI=1S/C10H13Br2Cl3/c1-7(5-9(13)14)8(12)3-4-10(2,15)6-11/h3-5,8-9H,6H2,1-2H3/b4-3+,7-5-
- Isomeric Smiles
- C/C(=C/C(Cl)Cl)/C(/C=C/C(C)(CBr)Cl)Br
- Cas Id
- Ob Score
- Mol Logp
- 5.4485
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Plocoralide C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Plocoralide c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Plocoralide c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
珊瑚根海头红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN HU GEN HAI TOU HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(2Z,5E)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z,5E)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
珊瑚根海头红SHAN HU GEN HAI TOU HONG(2Z,5E)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040261
Tcmid
17551
Pub Chem
11452326
Tcmbank
TCMBANKIN044776
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H13Br2Cl3/c1-7(5-9(13)14)8(12)3-4-10(2,15)6-11/h3-5,8-9H,6H2,1-2H3/b4-3+,7-5-
Mol Wt
399.381
Mol Log P
5.448500000000003
In Ch Ikey
XYWJXYNATGBZQB-BZDQXIRASA-N
Tcm Name
珊瑚根海头红
Tcm Name2
SHAN HU GEN HAI TOU HONG
Mol2 Path
/TCM_database/2007_3d_all/17565.mol2
Reference
5277
Num Hdonors
0
Drug Likeness
0.426
Num Hacceptors
0
Isomeric Smiles
C/C(=C/C(Cl)Cl)/C(/C=C/C(C)(CBr)Cl)Br
Canonical Smiles
CC(=CC(Cl)Cl)C(C=CC(C)(CBr)Cl)Br
Herb Alias Names
(2Z,5E)-4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene
Molecular Weight
399.4 g/mol
Molecular Formula
C10H13Br2Cl3
Num Rotatable Bonds
5