ITCMDBv1
IngredientID 757

2',4'-dihydroxy-7-methoxy-8-prenylflavan

C21H24O4

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
757
Core Entity Id
4034
Source Entity Count
1
Preferred Name
2',4'-dihydroxy-7-methoxy-8-prenylflavan
Name En
Pubchem Id
10759602
Smiles Canonical
CC(=CCC1=C(C=CC2=C1OC(CC2)C3=C(C=C(C=C3)O)O)OC)C
Molecular Formula
C21H24O4
Molecular Weight
340.4190
Inchikey
OAUAVKGFNHNNGR-UHFFFAOYSA-N
Inchi
InChI=1S/C21H24O4/c1-13(2)4-8-17-19(24-3)10-5-14-6-11-20(25-21(14)17)16-9-7-15(22)12-18(16)23/h4-5,7,9-10,12,20,22-23H,6,8,11H2,1-3H3
Isomeric Smiles
CC(=CCC1=C(C=CC2=C1OC(CC2)C3=C(C=C(C=C3)O)O)OC)C
Cas Id
Ob Score
Mol Logp
4.6814
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
4
Drug Likeness
0.7930
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2',4'-Dihydroxy-7-Methoxy-8-Prenylflavan
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2',4'-Dihydroxy-7-Methoxy-8-Prenylflavan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2',4'-Dihydroxy-7-methoxy-8-prenylflavan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2',4'-dihydroxy-7-methoxy-8-prenylflavan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2',4'-dihydroxy-7-methoxy-8-prenylflavan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
桑白皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG BAI PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mulberry Root-bast
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
331954-16-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
331954-16-6
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl)benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[7-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[7-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS025290661
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS025290661
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175320
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175320
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-69658
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-69658
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2',4'-Dihydroxy-7-methoxy-8-prenylflavan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-2',4'-dihydroxy-7-methoxy-8-prenylflavan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
构树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Papermulberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-[(2S)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760985
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0159179
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9294
Role
alias
Source
itcmdb_public
Preferred
No
Name
OAUAVKGFNHNNGR-FQEVSTJZSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6819201
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

桑白皮SANG BAI PIWhite Mulberry Root-bast331954-16-64-(7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl)benzene-1,3-diol4-[7-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,3-diol4-[7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diolAKOS025290661CHEBI:175320DA-69658(2S)-2',4'-Dihydroxy-7-methoxy-8-prenylflavan构树GOU SHUCommon Papermulberry4-[(2S)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diolAKOS040760985CS-0159179HY-N9294OAUAVKGFNHNNGR-FQEVSTJZSA-NSCHEMBL6819201

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004329HBIN006584
Npass
NPC97978
Tcmid
60016000
Sym Map
SMIT15117
Pub Chem
1075960210132047
Tcmbank
TCMBANKIN040253TCMBANKIN040310
Etcm Ingredient
(2S)-2',4'-Dihydroxy-7-methoxy-8-prenylflavan
Itcmdb Generated
ITX-INGREDIENT-B62107EF5326

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H24O4/c1-13(2)4-8-17-19(24-3)10-5-14-6-11-20(25-21(14)17)16-9-7-15(22)12-18(16)23/h4-5,7,9-10,12,20,22-23H,6,8,11H2,1-3H3
Mol Wt
340.419
Mol Log P
4.681400000000004
Version
v1,v2
In Ch Ikey
OAUAVKGFNHNNGR-UHFFFAOYSA-N
Suppress
0
Tcm Name
桑白皮
Tcm Name2
SANG BAI PI
Mol2 Path
/TCM_database/2007_3d_all/06002.mol2
Reference
2513, 3507
Num Hdonors
2
Tcm Name En
White Mulberry Root-bast
Drug Likeness
0.793
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C(C=CC2=C1OC(CC2)C3=C(C=C(C=C3)O)O)OC)C
Canonical Smiles
CC(=CCC1=C(C=CC2=C1OC(CC2)C3=C(C=C(C=C3)O)O)OC)C
Herb Alias Names
331954-16-64-[7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol4-[7-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,3-diol4-(7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl)benzene-1,3-diol4-(7-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-2-yl)benzene-1,3-diolCHEBI:175320AKOS025290661DA-69658
Molecular Weight
340.170
Molecular Weight
340.4 g/mol
Molecule Formula
C21H24O4
Molecular Formula
C21H24O4
Molecular Formula
C21H24O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.888
Quantitative Estimate Of Drug Likeness（Qed）
0.793