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
- 32988
- Core Entity Id
- 39859
- Source Entity Count
- 1
- Preferred Name
- Securinol a
- Name En
- Pubchem Id
- 124355873
- Smiles Canonical
- C1CCN2C(C1)C34CC(C2CC3=CC(=O)O4)O
- Molecular Formula
- C13H17NO3
- Molecular Weight
- 235.2830
- Inchikey
- SVHWKXNNRMAUAN-SBFPOUOMSA-N
- Inchi
- InChI=1S/C13H17NO3/c15-10-7-13-8(6-12(16)17-13)5-9(10)14-4-2-1-3-11(13)14/h6,9-11,15H,1-5,7H2/t9-,10+,11+,13+/m0/s1
- Isomeric Smiles
- C1CCN2[C@H](C1)[C@@]34C[C@H]([C@@H]2CC3=CC(=O)O4)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5998
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Securinol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Securinol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Securinol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
securinol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5008-48-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5008-48-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762325
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762325
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5008-48-0AKOS040762325
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043596
Tcmid
19625
Pub Chem
124355873
Tcmbank
TCMBANKIN009146
Etcm Ingredient
Securinol A
Itcmdb Generated
ITX-INGREDIENT-939B97695562
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H17NO3/c15-10-7-13-8(6-12(16)17-13)5-9(10)14-4-2-1-3-11(13)14/h6,9-11,15H,1-5,7H2/t9-,10+,11+,13+/m0/s1
Mol Wt
235.283
Smiles
C1CCN2C(C1)C34CC(C2CC3=CC(=O)O4)O
Mol Log P
0.5998000000000001
In Ch Ikey
SVHWKXNNRMAUAN-SBFPOUOMSA-N
Num Hdonors
1
Drug Likeness
0.625
Num Hacceptors
4
Isomeric Smiles
C1CCN2[C@H](C1)[C@@]34C[C@H]([C@@H]2CC3=CC(=O)O4)O
Canonical Smiles
C1CCN2C(C1)C34CC(C2CC3=CC(=O)O4)O
Herb Alias Names
5008-48-0AKOS040762325
Molecular Weight
235.120
Molecular Weight
235.28 g/mol
Molecular Formula
C13H17NO3
Molecular Formula
C13H17NO3
Molecular Formula
C13H17NO3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.924
Quantitative Estimate Of Drug Likeness（Qed）
0.625