ITCMDBv1
IngredientID 13493

Calycosin a

C18H16O7

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13493
Core Entity Id
18167
Source Entity Count
1
Preferred Name
Calycosin a
Name En
Pubchem Id
636502
Smiles Canonical
COC1=C(C(=C(C=C1)C2=C(C3=C(C=C(C=C3O2)OC)O)C=O)OC)O
Molecular Formula
C18H16O7
Molecular Weight
344.3190
Inchikey
XDUYDNPZEINTJY-UHFFFAOYSA-N
Inchi
InChI=1S/C18H16O7/c1-22-9-6-12(20)15-11(8-19)17(25-14(15)7-9)10-4-5-13(23-2)16(21)18(10)24-3/h4-8,20-21H,1-3H3
Isomeric Smiles
COC1=C(C(=C(C=C1)C2=C(C3=C(C=C(C=C3O2)OC)O)C=O)OC)O
Cas Id
Ob Score
Mol Logp
3.3493
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.6850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Calycosin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Calycosin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calycosin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
无刺柯桠树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU CI KE YA SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angelin-tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(2',4'-Dimethoxy-3'-hydroxyphenyl)-4-hydroxy-6-methoxy-benzofuran-3-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2',4'-Dimethoxy-3'-hydroxyphenyl)-4-hydroxy-6-methoxy-benzofuran-3-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-benzofurancarboxaldehyde, 4-hydroxy-2-(3-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-benzofurancarboxaldehyde, 4-hydroxy-2-(3-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-2-(3-hydroxy-2,4-dimethoxy-phenyl)-6-methoxy-benzofuran-3-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-2-(3-hydroxy-2,4-dimethoxy-phenyl)-6-methoxy-benzofuran-3-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-2-(3-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-1-benzofuran-3-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-2-(3-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-1-benzofuran-3-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Andinermal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Andinermal
Role
alias
Source
HERB_v2
Preferred
No
Name
Andinermal A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Andinermal A
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C18H16O7/c1-22-9-6-12(20)15-11(8-19)17(25-14(15)7-9)10-4-5-13(23-2)16(21)18(10)24-3/h4-8,20-21H,1-3H
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C18H16O7/c1-22-9-6-12(20)15-11(8-19)17(25-14(15)7-9)10-4-5-13(23-2)16(21)18(10)24-3/h4-8,20-21H,1-3H
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

无刺柯桠树WU CI KE YA SHUAngelin-tree2-(2',4'-Dimethoxy-3'-hydroxyphenyl)-4-hydroxy-6-methoxy-benzofuran-3-carbaldehyde3-benzofurancarboxaldehyde, 4-hydroxy-2-(3-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-4-Hydroxy-2-(3-hydroxy-2,4-dimethoxy-phenyl)-6-methoxy-benzofuran-3-carbaldehyde4-hydroxy-2-(3-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-1-benzofuran-3-carbaldehydeAndinermalAndinermal AInChI=1/C18H16O7/c1-22-9-6-12(20)15-11(8-19)17(25-14(15)7-9)10-4-5-13(23-2)16(21)18(10)24-3/h4-8,20-21H,1-3H

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019429
Tcmid
3005
Pub Chem
636502
Tcmbank
TCMBANKIN046238

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C18H16O7/c1-22-9-6-12(20)15-11(8-19)17(25-14(15)7-9)10-4-5-13(23-2)16(21)18(10)24-3/h4-8,20-21H,1-3H3
Mol Wt
344.319
Mol Log P
3.349300000000003
In Ch Ikey
XDUYDNPZEINTJY-UHFFFAOYSA-N
Tcm Name
无刺柯桠树
Tcm Name2
WU CI KE YA SHU
Mol2 Path
/TCM_database/2007_3d_all/03005.mol2
Reference
5208
Num Hdonors
2
Tcm Name En
Angelin-tree
Drug Likeness
0.685
Num Hacceptors
7
Isomeric Smiles
COC1=C(C(=C(C=C1)C2=C(C3=C(C=C(C=C3O2)OC)O)C=O)OC)O
Canonical Smiles
COC1=C(C(=C(C=C1)C2=C(C3=C(C=C(C=C3O2)OC)O)C=O)OC)O
Herb Alias Names
4-hydroxy-2-(3-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-1-benzofuran-3-carbaldehydeAndinermalAndinermal A2-(2',4'-Dimethoxy-3'-hydroxyphenyl)-4-hydroxy-6-methoxy-benzofuran-3-carbaldehyde3-benzofurancarboxaldehyde, 4-hydroxy-2-(3-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-4-Hydroxy-2-(3-hydroxy-2,4-dimethoxy-phenyl)-6-methoxy-benzofuran-3-carbaldehydeInChI=1/C18H16O7/c1-22-9-6-12(20)15-11(8-19)17(25-14(15)7-9)10-4-5-13(23-2)16(21)18(10)24-3/h4-8,20-21H,1-3H
Molecular Formula
C18H16O7
Num Rotatable Bonds
5