IngredientID 35218
Threo-2,3-bis(4-hydroxy-3-methoxyphenyl)-3-ethoxypropan-1-ol
C19H24O6
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35218
- Core Entity Id
- 42332
- Source Entity Count
- 1
- Preferred Name
- Threo-2,3-bis(4-hydroxy-3-methoxyphenyl)-3-ethoxypropan-1-ol
- Name En
- Pubchem Id
- 73088973
- Smiles Canonical
- CCOC(C1=CC(=C(C=C1)O)OC)C(CO)C2=CC(=C(C=C2)O)OC
- Molecular Formula
- C19H24O6
- Molecular Weight
- 348.3950
- Inchikey
- TWNHRYYCHRBTKZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H24O6/c1-4-25-19(13-6-8-16(22)18(10-13)24-3)14(11-20)12-5-7-15(21)17(9-12)23-2/h5-10,14,19-22H,4,11H2,1-3H3
- Isomeric Smiles
- CCOC(C1=CC(=C(C=C1)O)OC)C(CO)C2=CC(=C(C=C2)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.9687
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.6800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Threo-2,3-bis(4-hydroxy-3-methoxyphenyl)-3-ethoxypropan-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Threo-2,3-bis(4-hydroxy-3-methoxyphenyl)-3-ethoxypropan-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
threo-2,3-Bis(4-hydroxy-3-methoxyphenyl)-3-ethoxypropan-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
threo-2,3-bis(4-hydroxy-3-methoxyphenyl)-3-ethoxypropan-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
天仙果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN XIAN GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Erect Fig
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
天仙果TIAN XIAN GUOErect Fig
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046343
Tcmid
2465
Pub Chem
73088973
Tcmbank
TCMBANKIN033019TCMBANKIN061267
Etcm Ingredient
threo-2,3-Bis(4-hydroxy-3-methoxyphenyl)-3-ethoxypropan-1-ol
Itcmdb Generated
ITX-INGREDIENT-AA073E2DB758ITX-INGREDIENT-C98C29AD3835
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H24O6/c1-4-25-19(13-6-8-16(22)18(10-13)24-3)14(11-20)12-5-7-15(21)17(9-12)23-2/h5-10,14,19-22H,4,11H2,1-3H3
Mol Wt
348.3950000000001
Smiles
CCOC(C1=CC(=C(C=C1)O)OC)C(CO)C2=CC(=C(C=C2)O)OC
Mol Log P
2.968700000000001
In Ch Ikey
TWNHRYYCHRBTKZ-UHFFFAOYSA-N
Tcm Name
天仙果
Tcm Name2
TIAN XIAN GUO
Mol2 Path
/TCM_database/2007_3d_all/02465.mol2
Reference
4657
Num Hdonors
3
Tcm Name En
Erect Fig
Drug Likeness
0.68
Num Hacceptors
6
Isomeric Smiles
CCOC(C1=CC(=C(C=C1)O)OC)C(CO)C2=CC(=C(C=C2)O)OC
Canonical Smiles
CCOC(C1=CC(=C(C=C1)O)OC)C(CO)C2=CC(=C(C=C2)O)OC
Molecular Weight
348.160
Molecular Weight
348.4 g/mol
Molecular Formula
C19H24O6
Molecular Formula
C19H24O6
Molecular Formula
C19H24O6
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.036
Quantitative Estimate Of Drug Likeness（Qed）
0.680