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
- 8660
- Core Entity Id
- 12794
- Source Entity Count
- 1
- Preferred Name
- 8-bromo-1-en-chamigrene
- Name En
- Pubchem Id
- 5315497
- Smiles Canonical
- CC1CCC(C(C12CCC(=CC2)C)(C)C)Br
- Molecular Formula
- C15H25Br
- Molecular Weight
- 285.2690
- Inchikey
- CWJZZPMNTLBEOG-OWYJLGKBSA-N
- Inchi
- InChI=1S/C15H25Br/c1-11-7-9-15(10-8-11)12(2)5-6-13(16)14(15,3)4/h7,12-13H,5-6,8-10H2,1-4H3/t12?,13-,15?/m0/s1
- Isomeric Smiles
- CC1CC[C@@H](C(C12CCC(=CC2)C)(C)C)Br
- Cas Id
- Ob Score
- Mol Logp
- 5.3226
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Bromo-1-en-Chamigrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-bromo-1-en-chamigrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-bromo-1-en-chamigrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-bromo-1-en-chamigrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013678
Tcmid
2623
Pub Chem
5315497
Tcmbank
TCMBANKIN044965
Etcm Ingredient
8-Bromo-1-en-Chamigrene
Itcmdb Generated
ITX-INGREDIENT-B12DA42DDF8B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H25Br/c1-11-7-9-15(10-8-11)12(2)5-6-13(16)14(15,3)4/h7,12-13H,5-6,8-10H2,1-4H3/t12?,13-,15?/m0/s1
Mol Wt
285.269
Smiles
CC1CCC(C(C12CCC(=CC2)C)(C)C)Br
Mol Log P
5.322600000000006
In Ch Ikey
CWJZZPMNTLBEOG-OWYJLGKBSA-N
Mol2 Path
/TCM_database/2007_3d_all/02623.mol2
Reference
2152
Num Hdonors
0
Drug Likeness
0.417
Num Hacceptors
0
Isomeric Smiles
CC1CC[C@@H](C(C12CCC(=CC2)C)(C)C)Br
Canonical Smiles
CC1CCC(C(C12CCC(=CC2)C)(C)C)Br
Molecular Weight
284.110
Molecular Formula
C15H25Br
Molecular Formula
C15H25Br
Molecular Formula
C15H25Br
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.507
Quantitative Estimate Of Drug Likeness（Qed）
0.417