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
- 28149
- Core Entity Id
- 34473
- Source Entity Count
- 1
- Preferred Name
- Obtusallene i
- Name En
- Pubchem Id
- 14804098
- Smiles Canonical
- CC1C2C(CC=C(O2)CC(C=CC(O1)C=C=CBr)Cl)Br
- Molecular Formula
- C15H17Br2ClO2
- Molecular Weight
- 424.5600
- Inchikey
- GTAXFXIOLOZIPX-CPKPFHQRSA-N
- Inchi
- InChI=1S/C15H17Br2ClO2/c1-10-15-14(17)7-6-13(20-15)9-11(18)4-5-12(19-10)3-2-8-16/h3-6,8,10-12,14-15H,7,9H2,1H3/b5-4+/t2?,10-,11-,12+,14-,15+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2[C@H](CC=C(O2)C[C@H](/C=C/[C@H](O1)C=C=CBr)Cl)Br
- Cas Id
- Ob Score
- Mol Logp
- 4.8274
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Obtusallene i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Obtusallene i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
obtusallene i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
81920-18-5
Role
alias
Source
HERB_v2
Preferred
No
Name
81920-18-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Obtusallene
Role
alias
Source
HERB_v2
Preferred
No
Name
Obtusallene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
81920-18-5Obtusallene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037664
Tcmid
15884
Pub Chem
14804098
Tcmbank
TCMBANKIN047749
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H17Br2ClO2/c1-10-15-14(17)7-6-13(20-15)9-11(18)4-5-12(19-10)3-2-8-16/h3-6,8,10-12,14-15H,7,9H2,1H3/b5-4+/t2?,10-,11-,12+,14-,15+/m0/s1
Mol Wt
424.5600000000001
Smiles
CC1C2C(CC=C(O2)CC(C=CC(O1)C=C=CBr)Cl)Br
Mol Log P
4.827400000000003
In Ch Ikey
GTAXFXIOLOZIPX-CPKPFHQRSA-N
Mol2 Path
/TCM_database/2007_3d_all/15893.mol2
Reference
2894, 2895
Num Hdonors
0
Drug Likeness
0.341
Num Hacceptors
2
Isomeric Smiles
C[C@H]1[C@@H]2[C@H](CC=C(O2)C[C@H](/C=C/[C@H](O1)C=C=CBr)Cl)Br
Canonical Smiles
CC1C2C(CC=C(O2)CC(C=CC(O1)C=C=CBr)Cl)Br
Herb Alias Names
Obtusallene81920-18-5
Molecular Formula
C15H17Br2ClO2
Molecular Formula
C15H17Br2ClO2
Num Rotatable Bonds
1