Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28154
- Core Entity Id
- 34479
- Source Entity Count
- 1
- Preferred Name
- Obtusenol
- Name En
- Pubchem Id
- 609638
- Smiles Canonical
- CC1(C(CCC(O1)(C)C(CCC(C)(C=C)O)Br)Br)C
- Molecular Formula
- C15H26Br2O2
- Molecular Weight
- 398.1790
- Inchikey
- HETKQJWBRYLJQV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H26Br2O2/c1-6-14(4,18)9-7-12(17)15(5)10-8-11(16)13(2,3)19-15/h6,11-12,18H,1,7-10H2,2-5H3
- Isomeric Smiles
- CC1(C(CCC(O1)(C)C(CCC(C)(C=C)O)Br)Br)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5783
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Obtusenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Obtusenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Obtusenol
Role
preferred
Source
TCMBank
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
Name
6-Bromo-6-(5-bromo-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)-3-methyl-1-hexen-3-ol #
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Bromo-6-(5-bromo-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)-3-methyl-1-hexen-3-ol #
Role
alias
Source
HERB_v2
Preferred
No
Name
HETKQJWBRYLJQV-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
HETKQJWBRYLJQV-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
钝形凹顶藻DUN XING AO DING ZAOBlunt Concave-top Alga*6-Bromo-6-(5-bromo-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)-3-methyl-1-hexen-3-ol #HETKQJWBRYLJQV-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037669
Npass
NPC268194
Tcmid
15889
Pub Chem
609638
Tcmbank
TCMBANKIN040156
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H26Br2O2/c1-6-14(4,18)9-7-12(17)15(5)10-8-11(16)13(2,3)19-15/h6,11-12,18H,1,7-10H2,2-5H3
Mol Wt
398.179
Mol Log P
4.578300000000005
In Ch Ikey
HETKQJWBRYLJQV-UHFFFAOYSA-N
Tcm Name
钝形凹顶藻
Tcm Name2
DUN XING AO DING ZAO
Mol2 Path
/TCM_database/2007_3d_all/15898.mol2
Reference
2911, 2912
Num Hdonors
1
Tcm Name En
Blunt Concave-top Alga*
Drug Likeness
0.543
Num Hacceptors
2
Isomeric Smiles
CC1(C(CCC(O1)(C)C(CCC(C)(C=C)O)Br)Br)C
Canonical Smiles
CC1(C(CCC(O1)(C)C(CCC(C)(C=C)O)Br)Br)C
Herb Alias Names
HETKQJWBRYLJQV-UHFFFAOYSA-N6-Bromo-6-(5-bromo-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)-3-methyl-1-hexen-3-ol #
Molecular Weight
398.17 g/mol
Molecular Formula
C15H26Br2O2
Num Rotatable Bonds
5