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
- 29497
- Core Entity Id
- 35970
- Source Entity Count
- 1
- Preferred Name
- Peroxyparthenolide
- Name En
- Pubchem Id
- 101967013
- Smiles Canonical
- CC12CCC(C(=C)CCC3C(C1O2)OC(=O)C3=C)OO
- Molecular Formula
- C15H20O5
- Molecular Weight
- 280.3200
- Inchikey
- LVTLWUXRARHGCA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H20O5/c1-8-4-5-10-9(2)14(16)18-12(10)13-15(3,19-13)7-6-11(8)20-17/h10-13,17H,1-2,4-7H2,3H3
- Isomeric Smiles
- CC12CCC(C(=C)CCC3C(C1O2)OC(=O)C3=C)OO
- Cas Id
- Ob Score
- Mol Logp
- 2.2301
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.1990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Peroxyparthenolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Peroxyparthenolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Peroxyparthenolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Peroxyparthenolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
荷花玉兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE HUA YU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Southern Magnolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
64845-91-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
64845-91-6
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60315203
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60315203
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC293108
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC293108
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
荷花玉兰HE HUA YU LANSouthern Magnolia64845-91-6DTXSID60315203NSC293108
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039308
Tcmid
16964
Pub Chem
101967013325148
Tcmbank
TCMBANKIN040394
Etcm Ingredient
Peroxyparthenolide
Itcmdb Generated
ITX-INGREDIENT-52C4D6CD412D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O5/c1-8-4-5-10-9(2)14(16)18-12(10)13-15(3,19-13)7-6-11(8)20-17/h10-13,17H,1-2,4-7H2,3H3
Mol Wt
280.32
Mol Log P
2.2301
In Ch Ikey
LVTLWUXRARHGCA-UHFFFAOYSA-N
Tcm Name
荷花玉兰
Tcm Name2
HE HUA YU LAN
Mol2 Path
/TCM_database/2007_3d_all/16977.mol2
Reference
3182
Num Hdonors
1
Tcm Name En
Southern Magnolia
Drug Likeness
0.199
Num Hacceptors
5
Isomeric Smiles
CC12CCC(C(=C)CCC3C(C1O2)OC(=O)C3=C)OO
Canonical Smiles
CC12CCC(C(=C)CCC3C(C1O2)OC(=O)C3=C)OO
Herb Alias Names
NSC29310864845-91-6DTXSID60315203NSC-293108
Molecular Weight
280.130
Molecular Weight
280.32 g/mol
Molecular Formula
C15H20O5
Molecular Formula
C15H20O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.516
Quantitative Estimate Of Drug Likeness（Qed）
0.199