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
- 38451
- Core Entity Id
- 64805
- Source Entity Count
- 1
- Preferred Name
- 14,15-dihydrovirosecurinine
- Name En
- Pubchem Id
- 15559001
- Smiles Canonical
- C1CCN2C3CCC4=CC(=O)OC4(C3)C2C1
- Molecular Formula
- C13H17NO2
- Molecular Weight
- 219.2840
- Inchikey
- NROOUNRRNXKDBP-WZRBSPASSA-N
- Inchi
- InChI=1S/C13H17NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h7,10-11H,1-6,8H2/t10-,11-,13+/m1/s1
- Isomeric Smiles
- C1CCN2[C@@H]3CCC4=CC(=O)O[C@]4(C3)[C@H]2C1
- Cas Id
- Ob Score
- Mol Logp
- 1.6290
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
14,15-Dihydrovirosecurinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
14,15-dihydrovirosecurinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
14,15-dihydrovirosecurinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14,15-dihydrovirosecurinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL25771782
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25771782
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL25771782
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001319
Tcmid
5737
Pub Chem
15559001
Tcmbank
TCMBANKIN046915
Etcm Ingredient
14,15-Dihydrovirosecurinine
Itcmdb Generated
ITX-INGREDIENT-011CCC77D490
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H17NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h7,10-11H,1-6,8H2/t10-,11-,13+/m1/s1
Mol Wt
219.2839999999999
Smiles
C1CCN2C3CCC4=CC(=O)OC4(C3)C2C1
Mol Log P
1.629
In Ch Ikey
NROOUNRRNXKDBP-WZRBSPASSA-N
Mol2 Path
/TCM_database/2007_3d_all/05738.mol2
Reference
4818
Num Hdonors
0
Drug Likeness
0.58
Num Hacceptors
3
Isomeric Smiles
C1CCN2[C@@H]3CCC4=CC(=O)O[C@]4(C3)[C@H]2C1
Canonical Smiles
C1CCN2C3CCC4=CC(=O)OC4(C3)C2C1
Herb Alias Names
SCHEMBL25771782
Molecular Weight
219.130
Molecular Formula
C13H17NO2
Molecular Formula
C13H17NO2
Molecular Formula
C13H17NO2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.937
Quantitative Estimate Of Drug Likeness（Qed）
0.580