IngredientID 3075
3-(2'-hydroxyethyl)-5-(2''-hydroxypropyl)-dihydrofuran-2(3h)-one
C9H16O4
Relationship Network
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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3075
- Core Entity Id
- 6606
- Source Entity Count
- 1
- Preferred Name
- 3-(2'-hydroxyethyl)-5-(2''-hydroxypropyl)-dihydrofuran-2(3h)-one
- Name En
- Pubchem Id
- 641678
- Smiles Canonical
- CC(CC1CC(C(=O)O1)CCO)O
- Molecular Formula
- C9H16O4
- Molecular Weight
- 188.2230
- Inchikey
- FWOZSTFAXJAMFE-GJMOJQLCSA-N
- Inchi
- InChI=1S/C9H16O4/c1-6(11)4-8-5-7(2-3-10)9(12)13-8/h6-8,10-11H,2-5H2,1H3/t6-,7+,8-/m1/s1
- Isomeric Smiles
- C[C@H](C[C@@H]1C[C@@H](C(=O)O1)CCO)O
- Cas Id
- Ob Score
- Mol Logp
- 0.0714
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-(2'-Hydroxyethyl)-5-(2''-hydroxypropyl)-dihydrofuran-2(3H)-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(2'-Hydroxyethyl)-5-(2''-hydroxypropyl)-dihydrofuran-2(3H)-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(2'-hydroxyethyl)-5-(2''-hydroxypropyl)-dihydrofuran-2(3h)-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(2'-hydroxyethyl)-5-(2''-hydroxypropyl)-dihydrofuran-2(3h)-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
吊灯树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAO DENG SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sausagetree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
吊灯树DIAO DENG SHUSausagetree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007044
Npass
NPC58353
Tcmid
10104
Pub Chem
641678
Tcmbank
TCMBANKIN040445
Etcm Ingredient
3-(2'-Hydroxyethyl)-5-(2''-hydroxypropyl)-dihydrofuran-2(3H)-one
Itcmdb Generated
ITX-INGREDIENT-00572FE421DB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H16O4/c1-6(11)4-8-5-7(2-3-10)9(12)13-8/h6-8,10-11H,2-5H2,1H3/t6-,7+,8-/m1/s1
Mol Wt
188.223
Mol Log P
0.07140000000000002
In Ch Ikey
FWOZSTFAXJAMFE-GJMOJQLCSA-N
Tcm Name
吊灯树
Tcm Name2
DIAO DENG SHU
Mol2 Path
/TCM_database/2007_3d_all/10105.mol2
Reference
3418
Num Hdonors
2
Tcm Name En
Sausagetree
Drug Likeness
0.613
Num Hacceptors
4
Isomeric Smiles
C[C@H](C[C@@H]1C[C@@H](C(=O)O1)CCO)O
Canonical Smiles
CC(CC1CC(C(=O)O1)CCO)O
Molecular Weight
188.100
Molecular Formula
C9H16O4
Molecular Formula
C9H16O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.928
Quantitative Estimate Of Drug Likeness（Qed）
0.613