ITCMDBv1
IngredientID 72

2-(1-ethoxy-2-hydroxy)propyl-4-methoxy-phenol-2-methyl-butyrate

C17H26O5

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
72
Core Entity Id
759
Source Entity Count
1
Preferred Name
2-(1-ethoxy-2-hydroxy)propyl-4-methoxy-phenol-2-methyl-butyrate
Name En
Pubchem Id
5317232
Smiles Canonical
CCC(C)C(=O)OC1=C(C=C(C=C1)OC)C(C(C)O)OCC
Molecular Formula
C17H26O5
Molecular Weight
310.3900
Inchikey
QRJCBTSDRZWJLS-UHFFFAOYSA-N
Inchi
InChI=1S/C17H26O5/c1-6-11(3)17(19)22-15-9-8-13(20-5)10-14(15)16(12(4)18)21-7-2/h8-12,16,18H,6-7H2,1-5H3
Isomeric Smiles
CCC(C)C(=O)OC1=C(C=C(C=C1)OC)C(C(C)O)OCC
Cas Id
Ob Score
Mol Logp
3.1051
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
8
Drug Likeness
0.5900
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2-(1-Ethoxy-2-hydroxy)propyl-4-methoxyphenol-2-methyl-butyrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(1-ethoxy-2-hydroxy)propyl-4-methoxy-phenol-2-methyl-butyrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(1-ethoxy-2-hydroxy)propyl-4-methoxy-phenol-2-methyl-butyrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
羊红膻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG HONG SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thellung Pimpinella
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(1-Ethoxy-2-hydroxy)propyl-4-methoxyphenol-2-methyl-butyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(1-Ethoxy-2-hydroxy)propyl-4-methoxyphenol-2-methyl-butyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228964
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228964
Role
alias
Source
itcmdb_public
Preferred
No
Name
[2-(1-ethoxy-2-hydroxypropyl)-4-methoxyphenyl] 2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[2-(1-ethoxy-2-hydroxypropyl)-4-methoxyphenyl] 2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(1-Ethoxy-2-hydroxy)propyl-4-methoxyphenol-2-methyl-butyrate羊红膻YANG HONG SHANThellung PimpinellaCHEBI:228964[2-(1-ethoxy-2-hydroxypropyl)-4-methoxyphenyl] 2-methylbutanoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003569HBIN003570
Npass
NPC320698
Tcmid
257527406
Pub Chem
5317232
Tcmbank
TCMBANKIN000314TCMBANKIN060641
Itcmdb Generated
ITX-INGREDIENT-8E87DD17842B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C17H26O5/c1-6-11(3)17(19)22-15-9-8-13(20-5)10-14(15)16(12(4)18)21-7-2/h8-12,16,18H,6-7H2,1-5H3
Mol Wt
310.3900000000001
Smiles
CCC(C)C(=O)OC1=C(C=C(C=C1)OC)C(C(C)O)OCC
Mol Log P
3.105100000000001
In Ch Ikey
QRJCBTSDRZWJLS-UHFFFAOYSA-N
Tcm Name
羊红膻
Tcm Name2
YANG HONG SHAN
Mol2 Path
/TCM_database/2007_3d_all/07407.mol2
Reference
371
Num Hdonors
1
Tcm Name En
Thellung Pimpinella
Drug Likeness
0.59
Num Hacceptors
5
Isomeric Smiles
CCC(C)C(=O)OC1=C(C=C(C=C1)OC)C(C(C)O)OCC
Canonical Smiles
CCC(C)C(=O)OC1=C(C=C(C=C1)OC)C(C(C)O)OCC
Herb Alias Names
CHEBI:228964[2-(1-ethoxy-2-hydroxypropyl)-4-methoxyphenyl] 2-methylbutanoate2-(1-Ethoxy-2-hydroxy)propyl-4-methoxyphenol-2-methyl-butyrate
Molecular Formula
C17H26O5
Molecular Formula
C17H26O5
Num Rotatable Bonds
8