Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19405
- Core Entity Id
- 24749
- Source Entity Count
- 1
- Preferred Name
- Frangulin a
- Name En
- Pubchem Id
- 196979
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O
- Molecular Formula
- C21H20O9
- Molecular Weight
- 416.3820
- Inchikey
- DTTVUKLWJFJOHO-FUCRAMRQSA-N
- Inchi
- InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16-,19+,20+,21-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.3879
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Frangulin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Frangulin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Frangulin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
frangulin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,8-dihydroxy-3-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-dihydroxy-3-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
521-62-0
Role
alias
Source
HERB_v2
Preferred
No
Name
521-62-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0059993
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0059993
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5167
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5167
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-316-2
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-316-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
FRANGULIN A [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
FRANGULIN A [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Franguloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Franguloside
Role
alias
Source
HERB_v2
Preferred
No
Name
HXU301W02A
Role
alias
Source
HERB_v2
Preferred
No
Name
HXU301W02A
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-HXU301W02A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-HXU301W02A
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,8-dihydroxy-3-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione521-62-0BRN 0059993CHEBI:5167EINECS 208-316-2FRANGULIN A [MI]FrangulosideHXU301W02AUNII-HXU301W02A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026730
Tcmid
7938
Pub Chem
196979
Tcmbank
TCMBANKIN012703
Etcm Ingredient
Frangulin A
Itcmdb Generated
ITX-INGREDIENT-D98093806086
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16-,19+,20+,21-/m0/s1
Mol Wt
416.3820000000001
Smiles
CC1C(C(C(C(O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O
Mol Log P
0.3879199999999999
In Ch Ikey
DTTVUKLWJFJOHO-FUCRAMRQSA-N
Num Hdonors
5
Drug Likeness
0.399
Num Hacceptors
9
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O
Herb Alias Names
521-62-0EINECS 208-316-2FrangulosideBRN 0059993UNII-HXU301W02AHXU301W02A1,8-dihydroxy-3-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dioneFRANGULIN A [MI]CHEBI:5167
Molecular Weight
416.110
Molecular Weight
416.4 g/mol
Molecular Formula
C21H20O9
Molecular Formula
C21H20O9
Molecular Formula
C21H20O9
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.774
Quantitative Estimate Of Drug Likeness（Qed）
0.399