Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4301
- Core Entity Id
- 7968
- Source Entity Count
- 1
- Preferred Name
- 3-ethoxymethyl-5,6,7,8-tetrahydro-8-indolizinone
- Name En
- Pubchem Id
- 3013842
- Smiles Canonical
- CCOCC1=CC=C2N1CCCC2=O
- Molecular Formula
- C11H15NO2
- Molecular Weight
- 193.2460
- Inchikey
- BOZPTHCSOXMEHQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H15NO2/c1-2-14-8-9-5-6-10-11(13)4-3-7-12(9)10/h5-6H,2-4,7-8H2,1H3
- Isomeric Smiles
- CCOCC1=CC=C2N1CCCC2=O
- Cas Id
- Ob Score
- Mol Logp
- 2.0011
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Ethoxymethyl-5,6,7,8-tetrahydro-8-indolizinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Ethoxymethyl-5,6,7,8-tetrahydro-8-indolizinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-ethoxymethyl-5,6,7,8-tetrahydro-8-indolizinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-ethoxymethyl-5,6,7,8-tetrahydro-8-indolizinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
滇黄精
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAN HUANG JING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
King Solomonseal
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-ethoxymethyl-5,6,7,8-tetrahydroindolizin-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-ethoxymethyl-5,6,7,8-tetrahydroindolizin-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8(5H)-indolizinone, 3-(ethoxymethyl)-6,7-dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8(5H)-indolizinone, 3-(ethoxymethyl)-6,7-dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
BOZPTHCSOXMEHQ-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
BOZPTHCSOXMEHQ-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C11H15NO2/c1-2-14-8-9-5-6-10-11(13)4-3-7-12(9)10/h5-6H,2-4,7-8H2,1H3
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C11H15NO2/c1-2-14-8-9-5-6-10-11(13)4-3-7-12(9)10/h5-6H,2-4,7-8H2,1H3
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
滇黄精DIAN HUANG JINGKing Solomonseal3-ethoxymethyl-5,6,7,8-tetrahydroindolizin-8-one8(5H)-indolizinone, 3-(ethoxymethyl)-6,7-dihydro-BOZPTHCSOXMEHQ-UHFFFAOYSA-InChI=1/C11H15NO2/c1-2-14-8-9-5-6-10-11(13)4-3-7-12(9)10/h5-6H,2-4,7-8H2,1H3
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008515
Npass
NPC261091
Tcmid
7412
Pub Chem
3013842
Tcmbank
TCMBANKIN002378TCMBANKIN029003
Etcm Ingredient
3-Ethoxymethyl-5,6,7,8-tetrahydro-8-indolizinone
Itcmdb Generated
ITX-INGREDIENT-4F5106990005ITX-INGREDIENT-A323D57DF398
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H15NO2/c1-2-14-8-9-5-6-10-11(13)4-3-7-12(9)10/h5-6H,2-4,7-8H2,1H3
Mol Wt
193.246
Smiles
CCOCC1=CC=C2N1CCCC2=O
Mol Log P
2.0011
In Ch Ikey
BOZPTHCSOXMEHQ-UHFFFAOYSA-N
Tcm Name
滇黄精
Tcm Name2
DIAN HUANG JING
Mol2 Path
/TCM_database/2007_3d_all/07413.mol2
Reference
5484
Num Hdonors
0
Tcm Name En
King Solomonseal
Drug Likeness
0.735
Num Hacceptors
3
Isomeric Smiles
CCOCC1=CC=C2N1CCCC2=O
Canonical Smiles
CCOCC1=CC=C2N1CCCC2=O
Herb Alias Names
3-ethoxymethyl-5,6,7,8-tetrahydroindolizin-8-oneBOZPTHCSOXMEHQ-UHFFFAOYSA-8(5H)-indolizinone, 3-(ethoxymethyl)-6,7-dihydro-InChI=1/C11H15NO2/c1-2-14-8-9-5-6-10-11(13)4-3-7-12(9)10/h5-6H,2-4,7-8H2,1H3
Molecular Weight
193.110
Molecular Formula
C11H15NO2
Molecular Formula
C11H15NO2
Molecular Formula
C11H15NO2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.058
Quantitative Estimate Of Drug Likeness（Qed）
0.735