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
- 32990
- Core Entity Id
- 39861
- Source Entity Count
- 1
- Preferred Name
- Securinol c
- Name En
- Pubchem Id
- 5321221
- Smiles Canonical
- C1CCN2C(C1)C34CC2CC(C3=CC(=O)O4)O
- Molecular Formula
- C13H17NO3
- Molecular Weight
- 235.2830
- Inchikey
- BPTBWJUHULRABF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H17NO3/c15-10-5-8-7-13(9(10)6-12(16)17-13)11-3-1-2-4-14(8)11/h6,8,10-11,15H,1-5,7H2
- Isomeric Smiles
- C1CCN2C(C1)C34CC2CC(C3=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 C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Securinol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Securinol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
securinol c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043598
Npass
NPC71971
Tcmid
19627
Pub Chem
5321221
Tcmbank
TCMBANKIN007974
Etcm Ingredient
Securinol C
Itcmdb Generated
ITX-INGREDIENT-7D7BE0B5DB2F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H17NO3/c15-10-5-8-7-13(9(10)6-12(16)17-13)11-3-1-2-4-14(8)11/h6,8,10-11,15H,1-5,7H2
Mol Wt
235.283
Smiles
C1CCN2C(C1)C34CC2CC(C3=CC(=O)O4)O
Mol Log P
0.5998000000000001
In Ch Ikey
BPTBWJUHULRABF-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.625
Num Hacceptors
4
Isomeric Smiles
C1CCN2C(C1)C34CC2CC(C3=CC(=O)O4)O
Canonical Smiles
C1CCN2C(C1)C34CC2CC(C3=CC(=O)O4)O
Molecular Weight
235.120
Molecular Formula
C13H17NO3
Molecular Formula
C13H17NO3
Molecular Formula
C13H17NO3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.899
Quantitative Estimate Of Drug Likeness（Qed）
0.585