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
- 29528
- Core Entity Id
- 36003
- Source Entity Count
- 1
- Preferred Name
- Petaline
- Name En
- Pubchem Id
- 163031
- Smiles Canonical
- C[N+]1(CCC2=C(C1CC3=CC=C(C=C3)OC)C(=C(C=C2)OC)O)C.[Cl-]
- Molecular Formula
- C20H26ClNO3
- Molecular Weight
- 363.8850
- Inchikey
- VUACHFWYFDCGJF-UNTBIKODSA-N
- Inchi
- InChI=1S/C20H25NO3.ClH/c1-21(2)12-11-15-7-10-18(24-4)20(22)19(15)17(21)13-14-5-8-16(23-3)9-6-14;/h5-10,17H,11-13H2,1-4H3;1H/t17-;/m1./s1
- Isomeric Smiles
- C[N+]1(CCC2=C([C@H]1CC3=CC=C(C=C3)OC)C(=C(C=C2)OC)O)C.[Cl-]
- Cas Id
- Ob Score
- Mol Logp
- 0.3297
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Petaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Petaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
petaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
64057-59-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
64057-59-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Petaline chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Petaline chloride
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
64057-59-6Petaline chloride
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039342
Tcmid
16993
Pub Chem
163031
Tcmbank
TCMBANKIN038734
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H25NO3.ClH/c1-21(2)12-11-15-7-10-18(24-4)20(22)19(15)17(21)13-14-5-8-16(23-3)9-6-14;/h5-10,17H,11-13H2,1-4H3;1H/t17-;/m1./s1
Mol Wt
363.8850000000001
Smiles
C[N+]1(CCC2=C(C1CC3=CC=C(C=C3)OC)C(=C(C=C2)OC)O)C.[Cl-]
Mol Log P
0.3296999999999999
In Ch Ikey
VUACHFWYFDCGJF-UNTBIKODSA-N
Mol2 Path
/TCM_database/2007_3d_all/17007.mol2
Reference
3188
Num Hdonors
1
Drug Likeness
0.796
Num Hacceptors
3
Isomeric Smiles
C[N+]1(CCC2=C([C@H]1CC3=CC=C(C=C3)OC)C(=C(C=C2)OC)O)C.[Cl-]
Canonical Smiles
C[N+]1(CCC2=C(C1CC3=CC=C(C=C3)OC)C(=C(C=C2)OC)O)C.[Cl-]
Herb Alias Names
Petaline chloride64057-59-6
Molecular Weight
363.9 g/mol
Molecular Formula
C20H26ClNO3
Molecular Formula
C20H26ClNO3
Num Rotatable Bonds
4