IngredientID 18549
Erythro-2,3-bis(4-acetoxy-3-methoxyphenyl)-3-ethoxypropan-1-ol acetate
C23H28O8
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
- 18549
- Core Entity Id
- 23795
- Source Entity Count
- 1
- Preferred Name
- Erythro-2,3-bis(4-acetoxy-3-methoxyphenyl)-3-ethoxypropan-1-ol acetate
- Name En
- Pubchem Id
- 11611755
- Smiles Canonical
- CC1C(COC1=O)C(C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC
- Molecular Formula
- C23H28O8
- Molecular Weight
- 432.4690
- Inchikey
- VGMOUMWYTMZSAT-CAIAHIEYSA-N
- Inchi
- InChI=1S/C23H28O8/c1-12-15(11-31-23(12)25)20(13-7-16(26-2)21(24)17(8-13)27-3)14-9-18(28-4)22(30-6)19(10-14)29-5/h7-10,12,15,20,24H,11H2,1-6H3/t12-,15+,20?/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H](COC1=O)C(C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.3762
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.6350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erythro-2,3-bis(4-acetoxy-3-methoxyphenyl)-3-ethoxypropan-1-ol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erythro-2,3-bis(4-acetoxy-3-methoxyphenyl)-3-ethoxypropan-1-ol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
erythro-2,3-Bis(4-acetoxy-3-methoxyphenyl)-3-ethoxypropan-1-olacetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
erythro-2,3-bis(4-acetoxy-3-methoxyphenyl)-3-ethoxypropan-1-ol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL524464
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL524464
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
erythro-2,3-Bis(4-acetoxy-3-methoxyphenyl)-3-ethoxypropan-1-olacetateCHEMBL524464
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025703
Npass
NPC477696
Tcmid
2425
Pub Chem
11611755
Tcmbank
TCMBANKIN025679
Etcm Ingredient
erythro-2,3-Bis(4-acetoxy-3-methoxyphenyl)-3-ethoxypropan-1-olacetate
Itcmdb Generated
ITX-INGREDIENT-85DC561B2D62
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H28O8/c1-12-15(11-31-23(12)25)20(13-7-16(26-2)21(24)17(8-13)27-3)14-9-18(28-4)22(30-6)19(10-14)29-5/h7-10,12,15,20,24H,11H2,1-6H3/t12-,15+,20?/m0/s1
Mol Wt
432.4690000000002
Smiles
CC1C(COC1=O)C(C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC
Mol Log P
3.376200000000002
In Ch Ikey
VGMOUMWYTMZSAT-CAIAHIEYSA-N
Num Hdonors
1
Drug Likeness
0.635
Num Hacceptors
8
Isomeric Smiles
C[C@H]1[C@@H](COC1=O)C(C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC
Canonical Smiles
CC1C(COC1=O)C(C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC
Herb Alias Names
CHEMBL524464
Molecular Weight
446.190
Molecular Formula
C24H30O8
Molecular Formula
C23H28O8
Molecular Formula
C23H28O8
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.606
Quantitative Estimate Of Drug Likeness（Qed）
0.433