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
- 28151
- Core Entity Id
- 34475
- Source Entity Count
- 1
- Preferred Name
- Obtusallenetriol
- Name En
- Pubchem Id
- 22832841
- Smiles Canonical
- CC1C2C(CC(O2)C(CC(C=CC(O1)C=C=CBr)O)O)O
- Molecular Formula
- C15H21BrO5
- Molecular Weight
- 361.2320
- Inchikey
- WEYUOQDCRJYVTR-ABAJMYKJSA-N
- Inchi
- InChI=1S/C15H21BrO5/c1-9-15-13(19)8-14(21-15)12(18)7-10(17)4-5-11(20-9)3-2-6-16/h3-6,9-15,17-19H,7-8H2,1H3/b5-4+/t2?,9-,10-,11+,12-,13+,14-,15+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2[C@@H](C[C@H](O2)[C@H](C[C@H](/C=C/[C@H](O1)C=C=CBr)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0239
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Obtusallenetriol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Obtusallenetriol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Obtusallenetriol
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
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
HBIN037666
Tcmid
15886
Pub Chem
22832841
Tcmbank
TCMBANKIN044653
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H21BrO5/c1-9-15-13(19)8-14(21-15)12(18)7-10(17)4-5-11(20-9)3-2-6-16/h3-6,9-15,17-19H,7-8H2,1H3/b5-4+/t2?,9-,10-,11+,12-,13+,14-,15+/m0/s1
Mol Wt
361.232
Mol Log P
1.0239
In Ch Ikey
WEYUOQDCRJYVTR-ABAJMYKJSA-N
Tcm Name
钝形凹顶藻
Tcm Name2
DUN XING AO DING ZAO
Mol2 Path
/TCM_database/2007_3d_all/15895.mol2
Reference
2795
Num Hdonors
3
Tcm Name En
Blunt Concave-top Alga*
Drug Likeness
0.48
Num Hacceptors
5
Isomeric Smiles
C[C@H]1[C@@H]2[C@@H](C[C@H](O2)[C@H](C[C@H](/C=C/[C@H](O1)C=C=CBr)O)O)O
Canonical Smiles
CC1C2C(CC(O2)C(CC(C=CC(O1)C=C=CBr)O)O)O
Molecular Formula
C15H21BrO5
Num Rotatable Bonds
1