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
- 30236
- Core Entity Id
- 36793
- Source Entity Count
- 1
- Preferred Name
- Plocoralide a
- Name En
- Pubchem Id
- 21778151
- Smiles Canonical
- CC(=CCC(C(=CC(Cl)Cl)C)Br)CBr
- Molecular Formula
- C10H14Br2Cl2
- Molecular Weight
- 364.9360
- Inchikey
- DFVMAXZBJUPYKZ-IUMFQGNOSA-N
- Inchi
- InChI=1S/C10H14Br2Cl2/c1-7(6-11)3-4-9(12)8(2)5-10(13)14/h3,5,9-10H,4,6H2,1-2H3/b7-3+,8-5+
- Isomeric Smiles
- C/C(=C\CC(/C(=C/C(Cl)Cl)/C)Br)/CBr
- Cas Id
- Ob Score
- Mol Logp
- 5.2312
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Plocoralide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Plocoralide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
plocoralide a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,6E)-4,8-dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,6E)-4,8-dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E,6E)-4,8-dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040259
Tcmid
17549
Pub Chem
21778151
Tcmbank
TCMBANKIN049546
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H14Br2Cl2/c1-7(6-11)3-4-9(12)8(2)5-10(13)14/h3,5,9-10H,4,6H2,1-2H3/b7-3+,8-5+
Mol Wt
364.936
Smiles
CC(=CCC(C(=CC(Cl)Cl)C)Br)CBr
Mol Log P
5.231200000000003
In Ch Ikey
DFVMAXZBJUPYKZ-IUMFQGNOSA-N
Mol2 Path
/TCM_database/2007_3d_all/17563.mol2
Reference
5277
Num Hdonors
0
Drug Likeness
0.462
Num Hacceptors
0
Isomeric Smiles
C/C(=C\CC(/C(=C/C(Cl)Cl)/C)Br)/CBr
Canonical Smiles
CC(=CCC(C(=CC(Cl)Cl)C)Br)CBr
Herb Alias Names
(2E,6E)-4,8-dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene
Molecular Weight
364.93 g/mol
Molecular Formula
C10H14Br2Cl2
Molecular Formula
C10H14Br2Cl2
Num Rotatable Bonds
5