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
- 34500
- Core Entity Id
- 41542
- Source Entity Count
- 1
- Preferred Name
- Tanparthin-alpha-peroxide
- Name En
- Pubchem Id
- 14219462
- Smiles Canonical
- CC1(CCC2C(C3C14C=CC3(OO4)C)OC(=O)C2=C)O
- Molecular Formula
- C15H18O5
- Molecular Weight
- 278.3040
- Inchikey
- ZTOKBJPHHAIUKE-HFSUPIEXSA-N
- Inchi
- InChI=1S/C15H18O5/c1-8-9-4-5-14(3,17)15-7-6-13(2,19-20-15)11(15)10(9)18-12(8)16/h6-7,9-11,17H,1,4-5H2,2-3H3/t9-,10-,11-,13+,14+,15-/m0/s1
- Isomeric Smiles
- C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14C=C[C@]3(OO4)C)OC(=O)C2=C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2743
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tanparthin-alpha-peroxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tanparthin-alpha-peroxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045488
Tcmid
20661
Pub Chem
14219462
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O5/c1-8-9-4-5-14(3,17)15-7-6-13(2,19-20-15)11(15)10(9)18-12(8)16/h6-7,9-11,17H,1,4-5H2,2-3H3/t9-,10-,11-,13+,14+,15-/m0/s1
Mol Wt
278.304
Mol Log P
1.2743
In Ch Ikey
ZTOKBJPHHAIUKE-HFSUPIEXSA-N
Num Hdonors
1
Drug Likeness
0.313
Num Hacceptors
5
Isomeric Smiles
C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14C=C[C@]3(OO4)C)OC(=O)C2=C)O
Canonical Smiles
CC1(CCC2C(C3C14C=CC3(OO4)C)OC(=O)C2=C)O
Molecular Formula
C15H18O5
Num Rotatable Bonds
0