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
- 17690
- Core Entity Id
- 22834
- Source Entity Count
- 1
- Preferred Name
- (e)-10,15-dibromo-9-hydroxy-chamigra-1,3(15),7(14)-triene
- Name En
- Pubchem Id
- 44576245
- Smiles Canonical
- CC1(C(C(CC(=C)C12CCC(=CBr)C=C2)O)Br)C
- Molecular Formula
- C15H20Br2O
- Molecular Weight
- 376.1320
- Inchikey
- BERVNSMGLDGYPR-IGRCQTSTSA-N
- Inchi
- InChI=1S/C15H20Br2O/c1-10-8-12(18)13(17)14(2,3)15(10)6-4-11(9-16)5-7-15/h4,6,9,12-13,18H,1,5,7-8H2,2-3H3/b11-9-/t12-,13-,15-/m1/s1
- Isomeric Smiles
- CC1([C@@H]([C@@H](CC(=C)[C@@]12CC/C(=C\Br)/C=C2)O)Br)C
- Cas Id
- Ob Score
- Mol Logp
- 4.7121
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-10,15-Dibromo-9-hydroxy-chamigra-1,3(15),7(14)-triene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(E)-10,15-Dibromo-9-hydroxy-chamigra-1,3(15),7(14)-triene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-10,15-dibromo-9-hydroxy-chamigra-1,3(15),7(14)-triene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e)-10,15-dibromo-9-hydroxy-chamigra-1,3(15),7(14)-triene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
略大凹顶藻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUE DA AO DING ZAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smaller Concave-top Alga*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL113677
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL113677
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-10,15-Dibromo-9-hydroxychamigra-1,3(15),7(14)-triene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(z)-10,15-dibromo-9-hydroxychamigra-1,3(15),7(14)-triene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL452674
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
略大凹顶藻LUE DA AO DING ZAOSmaller Concave-top Alga*CHEMBL113677(Z)-10,15-Dibromo-9-hydroxychamigra-1,3(15),7(14)-trieneCHEMBL452674
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024591HBIN048709
Npass
NPC274750NPC215307
Tcmid
53985399
Pub Chem
4457624523425337
Tcmbank
TCMBANKIN015415TCMBANKIN006161TCMBANKIN059455
Etcm Ingredient
(E)-10,15-Dibromo-9-hydroxy-chamigra-1,3(15),7(14)-triene(Z)-10,15-Dibromo-9-hydroxychamigra-1,3(15),7(14)-triene
Itcmdb Generated
ITX-INGREDIENT-5EA621850901ITX-INGREDIENT-A9707019BF31ITX-INGREDIENT-2CE58E3B7AC2ITX-INGREDIENT-6046EEC8206B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20Br2O/c1-10-8-12(18)13(17)14(2,3)15(10)6-4-11(9-16)5-7-15/h4,6,9,12-13,18H,1,5,7-8H2,2-3H3/b11-9-/t12-,13-,15-/m1/s1
Mol Wt
376.132
Smiles
CC1(C(C(CC(=C)C12CCC(=CBr)C=C2)O)Br)C
Mol Log P
4.712100000000005
In Ch Ikey
BERVNSMGLDGYPR-IGRCQTSTSA-N
Tcm Name
略大凹顶藻
Tcm Name2
LUE DA AO DING ZAO
Mol2 Path
/TCM_database/2007_3d_all/05399.mol2
Reference
5191
Num Hdonors
1
Tcm Name En
Smaller Concave-top Alga*
Drug Likeness
0.48
Num Hacceptors
1
Isomeric Smiles
CC1([C@@H]([C@@H](CC(=C)[C@@]12CC/C(=C\Br)/C=C2)O)Br)C
Canonical Smiles
CC1(C(C(CC(=C)C12CCC(=CBr)C=C2)O)Br)C
Herb Alias Names
CHEMBL113677
Molecular Weight
373.990
Molecular Formula
C15H20Br2O
Molecular Formula
C15H20Br2O
Molecular Formula
C15H20Br2O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.891
Quantitative Estimate Of Drug Likeness（Qed）
0.480