ITCMDBv1
IngredientID 33971

Sticticacid

C19H14O9

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

Scalar fields from the final ingredient record.

Ingredient Id
33971
Core Entity Id
40956
Source Entity Count
1
Preferred Name
Sticticacid
Name En
Pubchem Id
73677
Smiles Canonical
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C=O)OC
Molecular Formula
C19H14O9
Molecular Weight
386.3120
Inchikey
SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Inchi
InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3
Isomeric Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C=O)OC
Cas Id
Ob Score
Mol Logp
2.3163
Num H Donors
2
Num H Acceptors
9
Num Rotatable Bonds
2
Drug Likeness
0.4540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Sticticacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sticticacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sticticacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Dihydro-1,4-dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-7H-isobenzofuro(4,5-b)(1,4)benzodioxepin-11-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dihydro-1,4-dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-7H-isobenzofuro(4,5-b)(1,4)benzodioxepin-11-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
13,17-Dihydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
13,17-Dihydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
549-06-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
549-06-4
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Isobenzofuro[4,5-b][1,4]benzodioxepin-11-carboxaldehyde, 1,3-dihydro-1,4-dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Isobenzofuro[4,5-b][1,4]benzodioxepin-11-carboxaldehyde, 1,3-dihydro-1,4-dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL173530
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL173530
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-87511
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC87511
Role
alias
Source
itcmdb_public
Preferred
No
Name
NZR6AX77LP
Role
alias
Source
itcmdb_public
Preferred
No
Name
NZR6AX77LP
Role
alias
Source
HERB_v2
Preferred
No
Name
STICTIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
STICTIC ACID
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,3-Dihydro-1,4-dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-7H-isobenzofuro(4,5-b)(1,4)benzodioxepin-11-carboxaldehyde13,17-Dihydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde549-06-47H-Isobenzofuro[4,5-b][1,4]benzodioxepin-11-carboxaldehyde, 1,3-dihydro-1,4-dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-CHEMBL173530NSC-87511NSC87511NZR6AX77LPSTICTIC ACID

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN044839
Npass
NPC470091
Tcmid
20326
Pub Chem
73677
Tcmbank
TCMBANKIN032175

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3
Mol Wt
386.3120000000001
Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C=O)OC
Mol Log P
2.31634
In Ch Ikey
SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.454
Num Hacceptors
9
Isomeric Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C=O)OC
Canonical Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C=O)OC
Herb Alias Names
STICTIC ACID549-06-4NSC-87511NSC87511NSC 87511NZR6AX77LP1,3-Dihydro-1,4-dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-7H-isobenzofuro(4,5-b)(1,4)benzodioxepin-11-carboxaldehyde13,17-Dihydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehydeCHEMBL1735307H-Isobenzofuro[4,5-b][1,4]benzodioxepin-11-carboxaldehyde, 1,3-dihydro-1,4-dihydroxy-10-methoxy-5,8-dimethyl-3,7-dioxo-
Molecular Weight
386.3 g/mol
Molecular Formula
C19H14O9
Molecular Formula
C19H14O9
Num Rotatable Bonds
2