ITCMDBv1
IngredientID 3086

3-[(2s,3r)-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]propyl acetate

C22H26O7

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3086
Core Entity Id
6619
Source Entity Count
1
Preferred Name
3-[(2s,3r)-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]propyl acetate
Name En
Pubchem Id
11281091
Smiles Canonical
CC(=O)OCCCC1=CC2=C(C(=C1)OC)OC(C2CO)C3=CC(=C(C=C3)O)OC
Molecular Formula
C22H26O7
Molecular Weight
402.4430
Inchikey
CITIYUITOLVCJJ-LAUBAEHRSA-N
Inchi
InChI=1S/C22H26O7/c1-13(24)28-8-4-5-14-9-16-17(12-23)21(29-22(16)20(10-14)27-3)15-6-7-18(25)19(11-15)26-2/h6-7,9-11,17,21,23,25H,4-5,8,12H2,1-3H3/t17-,21+/m0/s1
Isomeric Smiles
CC(=O)OCCCC1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC
Cas Id
Ob Score
73.0836
Mol Logp
3.1147
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
8
Drug Likeness
0.5170
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3-[(2S,3R)-2-(4-Hydroxy-3-Methoxy-Phenyl)-3-(Hydroxymethyl)-7-Methoxy-2,3-Dihydrobenzofuran-5-Yl]Propyl Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-[(2S,3R)-2-(4-Hydroxy-3-Methoxy-Phenyl)-3-(Hydroxymethyl)-7-Methoxy-2,3-Dihydrobenzofuran-5-Yl]Propyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-[(2S,3R)-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]propyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-[(2S,3R)-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]propyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[(2s,3r)-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]propyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-[(2s,3r)-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]propyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-[(2S,3R)-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid 3-[(2S,3R)-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-3-methylol-2,3-dihydrobenzofuran-5-yl]propyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid 3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]propyl ester
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-[(2S,3R)-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl ethanoate3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetateacetic acid 3-[(2S,3R)-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-3-methylol-2,3-dihydrobenzofuran-5-yl]propyl esteracetic acid 3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]propyl ester

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007059
Tcmsp
MOL012225
Sym Map
SMIT13013
Pub Chem
11281091
Tcmbank
TCMBANKIN012586
Etcm Ingredient
3-[(2S,3R)-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]propyl acetate
Itcmdb Generated
ITX-INGREDIENT-4D2FF7C3A70D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C22H26O7/c1-13(24)28-8-4-5-14-9-16-17(12-23)21(29-22(16)20(10-14)27-3)15-6-7-18(25)19(11-15)26-2/h6-7,9-11,17,21,23,25H,4-5,8,12H2,1-3H3/t17-,21+/m0/s1
Mol Wt
402.4430000000002
Mol Log P
3.114700000000001
Version
v1,v2
In Ch Ikey
CITIYUITOLVCJJ-LAUBAEHRSA-N
Ob Score
73.08361173.0836114573.084
Suppress
0
Num Hdonors
2
Drug Likeness
0.517
Num Hacceptors
7
Isomeric Smiles
CC(=O)OCCCC1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC
Molecule Weight
402.48
Canonical Smiles
CC(=O)OCCCC1=CC2=C(C(=C1)OC)OC(C2CO)C3=CC(=C(C=C3)O)OC
Molecular Weight
402.170
Molecular Weight
402.48
Molecular Formula
C22H26O7
Molecular Formula
C22H26O7
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.571
Quantitative Estimate Of Drug Likeness（Qed）
0.517