ITCMDBv1
IngredientID 30769

Protocetraricacid

C18H14O9

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30769
Core Entity Id
37381
Source Entity Count
1
Preferred Name
Protocetraricacid
Name En
Pubchem Id
5489486
Smiles Canonical
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3CO)O)C(=O)O)C)C=O)O
Molecular Formula
C18H14O9
Molecular Weight
374.3010
Inchikey
VOXMONAUSQZPTP-UHFFFAOYSA-N
Inchi
InChI=1S/C18H14O9/c1-6-3-10(21)8(4-19)15-11(6)18(25)27-16-9(5-20)13(22)12(17(23)24)7(2)14(16)26-15/h3-4,20-22H,5H2,1-2H3,(H,23,24)
Isomeric Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3CO)O)C(=O)O)C)C=O)O
Cas Id
Ob Score
Mol Logp
2.0425
Num H Donors
4
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.3590
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Protocetraric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Protocetraricacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protocetraricacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
纵卷石蕊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZONG JUAN SHI RUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo(b)(1,4)benzodioxepine-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
11H-Dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 4-formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
11H-Dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 4-formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
15-Formyl-6,14-dihydroxy-7-(hydroxymethyl)-4,12-dimethyl-10-oxo-2,9-dioxatricyclo(9.4.0.0,)pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
15-Formyl-6,14-dihydroxy-7-(hydroxymethyl)-4,12-dimethyl-10-oxo-2,9-dioxatricyclo(9.4.0.0,)pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
489-51-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
489-51-0
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70197633
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70197633
Role
alias
Source
HERB_v2
Preferred
No
Name
Protocetraric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Protocetraric acid
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Protocetraric acid纵卷石蕊ZONG JUAN SHI RUI10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo(b)(1,4)benzodioxepine-2-carboxylic acid10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid11H-Dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 4-formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-15-Formyl-6,14-dihydroxy-7-(hydroxymethyl)-4,12-dimethyl-10-oxo-2,9-dioxatricyclo(9.4.0.0,)pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate4-Formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid489-51-0DTXSID70197633

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040915
Npass
NPC219667
Tcmid
17956
Pub Chem
5489486
Tcmbank
TCMBANKIN005170TCMBANKIN035012
Itcmdb Generated
ITX-INGREDIENT-B7EEC0F817FC

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C18H14O9/c1-6-3-10(21)8(4-19)15-11(6)18(25)27-16-9(5-20)13(22)12(17(23)24)7(2)14(16)26-15/h3-4,20-22H,5H2,1-2H3,(H,23,24)
Mol Wt
374.301
Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3CO)O)C(=O)O)C)C=O)O
Mol Log P
2.04254
In Ch Ikey
VOXMONAUSQZPTP-UHFFFAOYSA-N
Tcm Name
纵卷石蕊
Tcm Name2
ZONG JUAN SHI RUI
Mol2 Path
/TCM_database/2007_3d_all/17970.mol2
Reference
5027
Num Hdonors
4
Drug Likeness
0.359
Num Hacceptors
8
Isomeric Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3CO)O)C(=O)O)C)C=O)O
Canonical Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3CO)O)C(=O)O)C)C=O)O
Herb Alias Names
Protocetraric acid489-51-010-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acidDTXSID7019763311H-Dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 4-formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-4-Formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid4-Formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-11H-dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo(b)(1,4)benzodioxepine-2-carboxylic acid15-Formyl-6,14-dihydroxy-7-(hydroxymethyl)-4,12-dimethyl-10-oxo-2,9-dioxatricyclo(9.4.0.0,)pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate15-Formyl-6,14-dihydroxy-7-(hydroxymethyl)-4,12-dimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0,]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
Molecular Weight
374.3 g/mol
Molecular Formula
C18H14O9
Molecular Formula
C18H14O9
Num Rotatable Bonds
3