ITCMDBv1
IngredientID 2709

(+)(2s,3r)-2,3-dihydro-2-(4-hydroxy-3-methoxy-phenyl)-3-hydroxy-methyl-7-methoxy-5-benzofuran propanoic acid ethyl ester

C22H26O7

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Relationship Network

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Herb: 2Ingredient: 1Target: 11Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2709
Core Entity Id
6199
Source Entity Count
1
Preferred Name
(+)(2s,3r)-2,3-dihydro-2-(4-hydroxy-3-methoxy-phenyl)-3-hydroxy-methyl-7-methoxy-5-benzofuran propanoic acid ethyl ester
Name En
Pubchem Id
101117933
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-UTKZUKDTSA-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+/m1/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
9.7840
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
(+)(2S,3R)-2,3-Dihydro-2-(4-Hydroxy-3-Methoxy-Phenyl)-3-Hydroxy-Methyl-7-Methoxy-5-Benzofuran Propanoic Acid Ethyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)(2S,3R)-2,3-Dihydro-2-(4-Hydroxy-3-Methoxy-Phenyl)-3-Hydroxy-Methyl-7-Methoxy-5-Benzofuran Propanoic Acid Ethyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)(2S,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxy-phenyl)-3-hydroxy-methyl-7-methoxy-5-benzofuran propanoic acid ethyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)(2s,3r)-2,3-dihydro-2-(4-hydroxy-3-methoxy-phenyl)-3-hydroxy-methyl-7-methoxy-5-benzofuran propanoic acid ethyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)(2s,3r)-2,3-dihydro-2-(4-hydroxy-3-methoxy-phenyl)-3-hydroxy-methyl-7-methoxy-5-benzofuran propanoic acid ethyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006621
Tcmid
5640
Tcmsp
MOL012227
Sym Map
SMIT13015
Pub Chem
101117933
Tcmbank
TCMBANKIN034864

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+/m1/s1
Mol Wt
402.4430000000002
Mol Log P
3.114700000000001
Version
v1,v2
In Ch Ikey
CITIYUITOLVCJJ-UTKZUKDTSA-N
Ob Score
9.7849.7843955189.784396
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
402.48
Molecular Formula
C22H26O7
Num Rotatable Bonds
8