ITCMDBv1
IngredientID 29415

Perforaticacid

C16H14O6

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29415
Core Entity Id
35880
Source Entity Count
1
Preferred Name
Perforaticacid
Name En
Pubchem Id
125232
Smiles Canonical
CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C=C(O3)C(=O)O)C
Molecular Formula
C16H14O6
Molecular Weight
302.2820
Inchikey
CYENPHRRKQQAOP-UHFFFAOYSA-N
Inchi
InChI=1S/C16H14O6/c1-16(2)5-4-8-10(22-16)7-11(20-3)13-9(17)6-12(15(18)19)21-14(8)13/h4-7H,1-3H3,(H,18,19)
Isomeric Smiles
CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C=C(O3)C(=O)O)C
Cas Id
Ob Score
Mol Logp
2.6840
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.9180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Perforatic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Perforaticacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Perforaticacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
牛筋果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU JIN GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Perforated Harrisonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4H,8H-Benzo(1,2-b:3,4-b')dipyran-2-carboxylic acid, 5-methoxy-8,8-dimethyl-4-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H,8H-Benzo(1,2-b:3,4-b')dipyran-2-carboxylic acid, 5-methoxy-8,8-dimethyl-4-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxy-8,8-dimethyl-4-oxo-4H,8H-benzo(1,2-b:3,4-b')dipyran-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-8,8-dimethyl-4-oxo-4H,8H-benzo(1,2-b:3,4-b)dipyran-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromene-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromene-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
94736-67-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
94736-67-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2164949
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2164949
Role
alias
Source
itcmdb_public
Preferred
No
Name
Perforatate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Perforatate
Role
alias
Source
HERB_v2
Preferred
No
Name
Perforatic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Perforatic acid
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Perforatic acid牛筋果NIU JIN GUOPerforated Harrisonia4H,8H-Benzo(1,2-b:3,4-b')dipyran-2-carboxylic acid, 5-methoxy-8,8-dimethyl-4-oxo-5-Methoxy-8,8-dimethyl-4-oxo-4H,8H-benzo(1,2-b:3,4-b')dipyran-2-carboxylic acid5-methoxy-8,8-dimethyl-4-oxo-4H,8H-benzo(1,2-b:3,4-b)dipyran-2-carboxylic acid5-methoxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromene-2-carboxylic acid94736-67-1CHEMBL2164949Perforatate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039215
Npass
NPC129650
Tcmid
16903
Pub Chem
125232
Tcmbank
TCMBANKIN003254TCMBANKIN035801
Itcmdb Generated
ITX-INGREDIENT-7B47BF04DBB1

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C16H14O6/c1-16(2)5-4-8-10(22-16)7-11(20-3)13-9(17)6-12(15(18)19)21-14(8)13/h4-7H,1-3H3,(H,18,19)
Mol Wt
302.282
Smiles
CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C=C(O3)C(=O)O)C
Mol Log P
2.684
In Ch Ikey
CYENPHRRKQQAOP-UHFFFAOYSA-N
Tcm Name
牛筋果
Tcm Name2
NIU JIN GUO
Mol2 Path
/TCM_database/2007_3d_all/16916.mol2
Reference
3694
Num Hdonors
1
Tcm Name En
Perforated Harrisonia
Drug Likeness
0.918
Num Hacceptors
5
Isomeric Smiles
CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C=C(O3)C(=O)O)C
Canonical Smiles
CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C=C(O3)C(=O)O)C
Herb Alias Names
Perforatic acid94736-67-15-methoxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromene-2-carboxylic acid5-methoxy-8,8-dimethyl-4-oxo-4H,8H-benzo(1,2-b:3,4-b)dipyran-2-carboxylic acid4H,8H-Benzo(1,2-b:3,4-b')dipyran-2-carboxylic acid, 5-methoxy-8,8-dimethyl-4-oxo-5-Methoxy-8,8-dimethyl-4-oxo-4H,8H-benzo(1,2-b:3,4-b')dipyran-2-carboxylic acidPerforatate5-methoxy-8,8-dimethyl-4-oxopyrano(2,3-h)chromene-2-carboxylic acid5-Methoxy-8,8-dimethyl-4-oxo-4H,8H-benzo[1,2-b:3,4-b']dipyran-2-carboxylic acidCHEMBL2164949
Molecular Weight
302.28 g/mol
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6
Num Rotatable Bonds
2