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
- 28150
- Core Entity Id
- 34474
- Source Entity Count
- 1
- Preferred Name
- Obtusallene ii
- Name En
- Pubchem Id
- 14804096
- Smiles Canonical
- CC1C=CCC(C2CC(C(O2)CC(O1)C=C=CBr)Cl)Br
- Molecular Formula
- C15H19Br2ClO2
- Molecular Weight
- 426.5760
- Inchikey
- OHWBWBOWCXAQRI-ZJCXNPTFSA-N
- Inchi
- InChI=1S/C15H19Br2ClO2/c1-10-4-2-6-12(17)14-9-13(18)15(20-14)8-11(19-10)5-3-7-16/h2,4-5,7,10-15H,6,8-9H2,1H3/b4-2+/t3?,10-,11+,12-,13+,14-,15+/m0/s1
- Isomeric Smiles
- C[C@H]1/C=C/C[C@@H]([C@@H]2C[C@H]([C@H](O2)C[C@H](O1)C=C=CBr)Cl)Br
- Cas Id
- Ob Score
- Mol Logp
- 4.7022
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Obtusallene II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Obtusallene ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Obtusallene ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
钝形凹顶藻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUN XING AO DING ZAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Blunt Concave-top Alga*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
钝形凹顶藻DUN XING AO DING ZAOBlunt Concave-top Alga*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037665
Npass
NPC124303
Tcmid
15885
Pub Chem
14804096
Tcmbank
TCMBANKIN050150
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H19Br2ClO2/c1-10-4-2-6-12(17)14-9-13(18)15(20-14)8-11(19-10)5-3-7-16/h2,4-5,7,10-15H,6,8-9H2,1H3/b4-2+/t3?,10-,11+,12-,13+,14-,15+/m0/s1
Mol Wt
426.576
Mol Log P
4.702200000000004
In Ch Ikey
OHWBWBOWCXAQRI-ZJCXNPTFSA-N
Tcm Name
钝形凹顶藻
Tcm Name2
DUN XING AO DING ZAO
Mol2 Path
/TCM_database/2007_3d_all/15894.mol2
Reference
2795
Num Hdonors
0
Tcm Name En
Blunt Concave-top Alga*
Drug Likeness
0.344
Num Hacceptors
2
Isomeric Smiles
C[C@H]1/C=C/C[C@@H]([C@@H]2C[C@H]([C@H](O2)C[C@H](O1)C=C=CBr)Cl)Br
Canonical Smiles
CC1C=CCC(C2CC(C(O2)CC(O1)C=C=CBr)Cl)Br
Molecular Weight
426.57 g/mol
Molecular Formula
C15H19Br2ClO2
Num Rotatable Bonds
1