ITCMDBv1
IngredientID 2708

(2S,3R)-2-(3,4-Dimethoxyphenyl)-5,7-dimethoxychroman-3-ol

C19H22O6

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

Scalar fields from the final ingredient record.

Ingredient Id
2708
Core Entity Id
6198
Source Entity Count
1
Preferred Name
(2s,3r)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychroman-3-ol
Name En
(2S,3R)-2-(3,4-Dimethoxyphenyl)-5,7-dimethoxychroman-3-ol
Pubchem Id
6576809
Smiles Canonical
COC1=C(C=C(C=C1)C2C(CC3=C(O2)C=C(C=C3OC)OC)O)OC
Molecular Formula
C19H22O6
Molecular Weight
346.3790
Inchikey
GKPNPQODFXMCGO-KUHUBIRLSA-N
Inchi
InChI=1S/C19H22O6/c1-21-12-8-16(23-3)13-10-14(20)19(25-17(13)9-12)11-5-6-15(22-2)18(7-11)24-4/h5-9,14,19-20H,10H2,1-4H3/t14-,19+/m1/s1
Isomeric Smiles
COC1=C(C=C(C=C1)[C@H]2[C@@H](CC3=C(O2)C=C(C=C3OC)OC)O)OC
Cas Id
22425-55-4
Ob Score
51.8870
Mol Logp
2.7581
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.8980
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2S,3R)-2-(3,4-Dimethoxyphenyl)-5,7-Dimethoxychroman-3-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R)-2-(3,4-Dimethoxyphenyl)-5,7-Dimethoxychroman-3-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychroman-3-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychroman-3-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s,3r)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychroman-3-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s,3r)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychroman-3-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S,3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-chromanol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-chroman-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2s,3r)-2-(3,4-dimethoxyphenyl)-5,7dimethoxychroman-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2s,3r)-2-(3,4-dimethoxyphenyl)-5,7dimethoxychroman-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-3-chromanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-3-chromanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
AO-079/15259072
Role
alias
Source
HERB_v2
Preferred
No
Name
AO-079/15259072
Role
alias
Source
TCMBank
Preferred
No
Name
AO-079/15259072
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1337190
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1337190
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2825A04
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2825A04
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS001178744
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS001178744
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001178744
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000477468
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000477468
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000477468
Role
alias
Source
itcmdb_public
Preferred
No
Name
SR-01000803659
Role
alias
Source
HERB_v2
Preferred
No
Name
SR-01000803659
Role
alias
Source
itcmdb_public
Preferred
No
Name
SR-01000803659-2
Role
alias
Source
HERB_v2
Preferred
No
Name
SR-01000803659-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC03197613
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol(2S,3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-chromanol(2S,3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-chroman-3-ol(2s,3r)-2-(3,4-dimethoxyphenyl)-5,7dimethoxychroman-3-ol2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-3-chromanolAO-079/15259072CHEMBL1337190HMS2825A04MLS001178744SMR000477468SR-01000803659SR-01000803659-2ZINC03197613

Cross References

Trusted external identifiers retained for this final record.

Cas
22425-55-4
Herb
HBIN006620
Tcmsp
MOL002543
Sym Map
SMIT04762
Pub Chem
6576809
Tcmbank
TCMBANKIN032659
Etcm Ingredient
(2S,3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychroman-3-ol
Itcmdb Generated
ITX-INGREDIENT-B5A864166A97

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C19H22O6/c1-21-12-8-16(23-3)13-10-14(20)19(25-17(13)9-12)11-5-6-15(22-2)18(7-11)24-4/h5-9,14,19-20H,10H2,1-4H3/t14-,19+/m1/s1
Mol Wt
346.3790000000001
Cas Id
22425-55-4
Smiles
COC1=C(C=C(C=C1)C2C(CC3=C(O2)C=C(C=C3OC)OC)O)OC
Mol Log P
2.758100000000001
Version
v1,v2
In Ch Ikey
GKPNPQODFXMCGO-KUHUBIRLSA-N
Ob Score
51.88751.8871718851.887172
Suppress
0
Num Hdonors
1
Drug Likeness
0.898
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=C(C=C1)[C@H]2[C@@H](CC3=C(O2)C=C(C=C3OC)OC)O)OC
Molecule Weight
346.41
Canonical Smiles
COC1=C(C=C(C=C1)C2C(CC3=C(O2)C=C(C=C3OC)OC)O)OC
Herb Alias Names
2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-3-chromanolMLS001178744CHEMBL1337190HMS2825A04(2S,3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-olSMR000477468AO-079/15259072SR-01000803659SR-01000803659-2(2s,3r)-2-(3,4-dimethoxyphenyl)-5,7dimethoxychroman-3-ol
Molecular Weight
346.140
Molecular Weight
346.37
Molecular Formula
C19H22O6
Molecular Formula
C19H22O6
Molecular Formula
C19H22O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.086
Quantitative Estimate Of Drug Likeness（Qed）
0.898