Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3490
- Core Entity Id
- 7065
- Source Entity Count
- 1
- Preferred Name
- 3,5,3′-tri-omethylflavellagic acid
- Name En
- Pubchem Id
- 14412544
- Smiles Canonical
- COC1=C(C=C2C3=C1OC(=O)C4=C3C(=C(C(=C4O)OC)OC)OC2=O)O
- Molecular Formula
- C17H12O9
- Molecular Weight
- 360.2740
- Inchikey
- BLICLJSLKJVPKA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H12O9/c1-22-11-6(18)4-5-7-8-9(17(21)26-12(7)11)10(19)14(23-2)15(24-3)13(8)25-16(5)20/h4,18-19H,1-3H3
- Isomeric Smiles
- COC1=C(C=C2C3=C1OC(=O)C4=C3C(=C(C(=C4O)OC)OC)OC2=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9274
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5,3′- tri- Omethylflavellagic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5,3′-tri-omethylflavellagic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5,3′-tri-omethylflavellagic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13756-49-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
13756-49-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4-tri-O-methylflavellagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',4-tri-O-methylflavellagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3a(2),4-Tri-O-methylflavellagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3a(2),4-Tri-O-methylflavellagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,3'-Tri-O-methylflavellagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,3'-Tri-O-methylflavellagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5,13-dihydroxy-6,7,14-trimethoxy-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,13-dihydroxy-6,7,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763211
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763211
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509184
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL509184
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701292782
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701292782
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 1,7-dihydroxy-2,3,8-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 1,7-dihydroxy-2,3,8-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5,3′- tri- Omethylflavellagic acid13756-49-53,3',4-tri-O-methylflavellagic acid3,3a(2),4-Tri-O-methylflavellagic acid3,4,3'-Tri-O-methylflavellagic acid5,13-dihydroxy-6,7,14-trimethoxy-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione5,13-dihydroxy-6,7,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dioneAKOS040763211CHEMBL509184DTXSID701292782[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 1,7-dihydroxy-2,3,8-trimethoxy-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007535
Npass
NPC19933
Tcmid
41520
Pub Chem
14412544
Tcmbank
TCMBANKIN009995
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H12O9/c1-22-11-6(18)4-5-7-8-9(17(21)26-12(7)11)10(19)14(23-2)15(24-3)13(8)25-16(5)20/h4,18-19H,1-3H3
Mol Wt
360.2740000000001
Smiles
COC1=C(C=C2C3=C1OC(=O)C4=C3C(=C(C(=C4O)OC)OC)OC2=O)O
Mol Log P
1.927399999999999
In Ch Ikey
BLICLJSLKJVPKA-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.416
Num Hacceptors
9
Isomeric Smiles
COC1=C(C=C2C3=C1OC(=O)C4=C3C(=C(C(=C4O)OC)OC)OC2=O)O
Canonical Smiles
COC1=C(C=C2C3=C1OC(=O)C4=C3C(=C(C(=C4O)OC)OC)OC2=O)O
Herb Alias Names
13756-49-53,3',4-tri-O-methylflavellagic acid3,4,3'-Tri-O-methylflavellagic acid[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 1,7-dihydroxy-2,3,8-trimethoxy-5,13-dihydroxy-6,7,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione5,13-dihydroxy-6,7,14-trimethoxy-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dioneCHEMBL509184DTXSID701292782AKOS0407632113,3a(2),4-Tri-O-methylflavellagic acid
Molecular Formula
C17H12O9
Molecular Formula
C17H12O9
Num Rotatable Bonds
3