Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17218
- Core Entity Id
- 22307
- Source Entity Count
- 1
- Preferred Name
- Dihydrosecurinine
- Name En
- Pubchem Id
- 5316736
- Smiles Canonical
- C1CCN2C(C1)C34CC2CC=C3CC(=O)O4
- Molecular Formula
- C13H17NO2
- Molecular Weight
- 219.2840
- Inchikey
- WIZZYKKFXRFBKY-AKJDGMEZSA-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/h4,10-11H,1-3,5-8H2/t10?,11-,13?/m0/s1
- Isomeric Smiles
- C1CCN2[C@@H](C1)C34CC2CC=C3CC(=O)O4
- Cas Id
- Ob Score
- 55.3630
- Mol Logp
- 1.6290
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydrosecurinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrosecurinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrosecurinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dihydrosecurinine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydrosecurinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-10-en-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-10-en-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229103
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229103
Role
alias
Source
itcmdb_public
Preferred
No
Name
dihydrosecurinine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-10-en-13-oneCHEBI:229103
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023980
Npass
NPC109308
Tcmid
5711
Tcmsp
MOL009332
Sym Map
SMIT10477SMIT15090
Pub Chem
5316736
Tcmbank
TCMBANKIN030321
Etcm Ingredient
Dihydrosecurinine
Itcmdb Generated
ITX-INGREDIENT-C07024407165
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/h4,10-11H,1-3,5-8H2/t10?,11-,13?/m0/s1
Mol Wt
219.2839999999999
Smiles
C1CCN2C(C1)C34CC2CC=C3CC(=O)O4
Mol Log P
1.629
Version
v1,v2
In Ch Ikey
WIZZYKKFXRFBKY-AKJDGMEZSA-N
Ob Score
55.36355.36304955.36304901
Suppress
1
Num Hdonors
0
Drug Likeness
0.458
Num Hacceptors
3
Isomeric Smiles
C1CCN2[C@@H](C1)C34CC2CC=C3CC(=O)O4
Molecule Weight
219.31
Canonical Smiles
C1CCN2C(C1)C34CC2CC=C3CC(=O)O4
Herb Alias Names
CHEBI:229103(2S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-10-en-13-one
Molecular Weight
219.130
Molecular Weight
219.31
Molecule Formula
C13H17NO2
Molecular Formula
C13H17NO2
Molecular Formula
C13H17NO2
Num Rotatable Bonds
0
Link Ingredient Id
10477.0
Fda Maximum Daily Dose (Fdamdd)
0.937
Quantitative Estimate Of Drug Likeness（Qed）
0.580