Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30237
- Core Entity Id
- 36794
- Source Entity Count
- 1
- Preferred Name
- Plocoralide b
- Name En
- Pubchem Id
- 11326011
- Smiles Canonical
- CC(=C)C(CC(C(=CC(Cl)Cl)C)Br)Br
- Molecular Formula
- C10H14Br2Cl2
- Molecular Weight
- 364.9360
- Inchikey
- KQHIOMQBBGDCNC-QPJJXVBHSA-N
- Inchi
- InChI=1S/C10H14Br2Cl2/c1-6(2)8(11)5-9(12)7(3)4-10(13)14/h4,8-10H,1,5H2,2-3H3/b7-4+
- Isomeric Smiles
- CC(=C)C(CC(/C(=C/C(Cl)Cl)/C)Br)Br
- Cas Id
- Ob Score
- Mol Logp
- 5.2296
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Plocoralide B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Plocoralide b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Plocoralide b
Role
preferred
Source
HERB_v2
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
(6E)-3,5-dibromo-8,8-dichloro-2,6-dimethylocta-1,6-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6E)-3,5-dibromo-8,8-dichloro-2,6-dimethylocta-1,6-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1-Dichloro-3,7-dimethyl-4,6-dibromo-2,7-octadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1-Dichloro-3,7-dimethyl-4,6-dibromo-2,7-octadiene
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(6E)-3,5-dibromo-8,8-dichloro-2,6-dimethylocta-1,6-diene1,1-Dichloro-3,7-dimethyl-4,6-dibromo-2,7-octadiene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040260
Tcmid
17550
Pub Chem
11326011
Tcmbank
TCMBANKIN045429
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H14Br2Cl2/c1-6(2)8(11)5-9(12)7(3)4-10(13)14/h4,8-10H,1,5H2,2-3H3/b7-4+
Mol Wt
364.936
Mol Log P
5.229600000000003
In Ch Ikey
KQHIOMQBBGDCNC-QPJJXVBHSA-N
Tcm Name
珊瑚根海头红
Tcm Name2
SHAN HU GEN HAI TOU HONG
Mol2 Path
/TCM_database/2007_3d_all/17564.mol2
Reference
5277
Num Hdonors
0
Drug Likeness
0.463
Num Hacceptors
0
Isomeric Smiles
CC(=C)C(CC(/C(=C/C(Cl)Cl)/C)Br)Br
Canonical Smiles
CC(=C)C(CC(C(=CC(Cl)Cl)C)Br)Br
Herb Alias Names
1,1-Dichloro-3,7-dimethyl-4,6-dibromo-2,7-octadiene(6E)-3,5-dibromo-8,8-dichloro-2,6-dimethylocta-1,6-diene
Molecular Weight
364.93 g/mol
Molecular Formula
C10H14Br2Cl2
Num Rotatable Bonds
5