IngredientID 38570
1-(4'-hydroxy-3'-m ethoxyphenyl)-2-[4''-(3-hydroxypropyl)-2'',6''-dimethoxyphenoxy]pro-pane-1,3-diol
C21H28O8
Relationship Network
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Herb: 2Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38570
- Core Entity Id
- 65949
- Source Entity Count
- 1
- Preferred Name
- 1-(4'-hydroxy-3'-m ethoxyphenyl)-2-[4''-(3-hydroxypropyl)-2'',6''-dimethoxyphenoxy]pro-pane-1,3-diol
- Name En
- Pubchem Id
- 21574506
- Smiles Canonical
- COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)CCCO
- Molecular Formula
- C21H28O8
- Molecular Weight
- 408.4470
- Inchikey
- PDPGPZQOSGGKIP-UXHICEINSA-N
- Inchi
- InChI=1S/C21H28O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h6-7,9-11,19-20,22-25H,4-5,8,12H2,1-3H3/t19-,20+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)CCCO
- Cas Id
- Ob Score
- Mol Logp
- 1.8162
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.4450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-(4'-Hydroxy-3'-methoxyphenyl)-2-[4''-(3-hydroxy-propyl)-2'',6''-dimethoxyphenoxy]propane-1,3-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-(4'-hydroxy-3'-m ethoxyphenyl)-2-[4''-(3-hydroxypropyl)-2'',6''-dimethoxyphenoxy]pro-pane-1,3-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(4'-hydroxy-3'-m ethoxyphenyl)-2-[4''-(3-hydroxypropyl)-2'',6''-dimethoxyphenoxy]pro-pane-1,3-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(4'-hydroxy-3'-m ethoxyphenyl)-2-[4''-(3-hydroxypropyl)-2'',6''-dimethoxyphenoxy]pro-pane-1,3-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL2088628
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2088628
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10034085
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10034085
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(4'-Hydroxy-3'-methoxyphenyl)-2-[4''-(3-hydroxy-propyl)-2'',6''-dimethoxyphenoxy]propane-1,3-diolCHEMBL2088628SCHEMBL10034085
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001472
Npass
NPC16208
Tcmid
10445
Pub Chem
21574506
Tcmbank
TCMBANKIN019665
Etcm Ingredient
1-(4'-Hydroxy-3'-methoxyphenyl)-2-[4''-(3-hydroxy-propyl)-2'',6''-dimethoxyphenoxy]propane-1,3-diol
Itcmdb Generated
ITX-INGREDIENT-265B3D50AFF3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h6-7,9-11,19-20,22-25H,4-5,8,12H2,1-3H3/t19-,20+/m1/s1
Mol Wt
408.4470000000002
Smiles
COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)CCCO
Mol Log P
1.8162
In Ch Ikey
PDPGPZQOSGGKIP-UXHICEINSA-N
Num Hdonors
4
Drug Likeness
0.445
Num Hacceptors
8
Isomeric Smiles
COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)CCCO
Canonical Smiles
COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)CCCO
Herb Alias Names
CHEMBL2088628SCHEMBL10034085
Molecular Weight
408.180
Molecular Formula
C21H28O8
Molecular Formula
C21H28O8
Molecular Formula
C21H28O8
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.057
Quantitative Estimate Of Drug Likeness（Qed）
0.445