Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14577
- Core Entity Id
- 19367
- Source Entity Count
- 1
- Preferred Name
- Cirsimarin
- Name En
- Pubchem Id
- 159460
- Smiles Canonical
- COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)OC
- Molecular Formula
- C23H24O11
- Molecular Weight
- 476.4340
- Inchikey
- RETJLKUBHXTIGH-FZFRBNDOSA-N
- Inchi
- InChI=1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.3615
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cirsimarin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cirsimarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cirsimarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cirsimarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cirsimarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cirsimarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13020-19-4
Role
alias
Source
HERB_v2
Preferred
No
Name
13020-19-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-(beta-D-Glucopyranosyloxy)phenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[4-(beta-D-Glucopyranosyloxy)phenyl]-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)phenyl)-5-hydroxy-6,7-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-6,7-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517637
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517637
Role
alias
Source
HERB_v2
Preferred
No
Name
Cirsimaretin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cirsimaretin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cirsitakaoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cirsitakaoside
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
13020-19-42-(4-(beta-D-Glucopyranosyloxy)phenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one2-[4-(beta-D-Glucopyranosyloxy)phenyl]-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)phenyl)-5-hydroxy-6,7-dimethoxy-4H-1-Benzopyran-4-one, 2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-6,7-dimethoxy-5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-oneCHEMBL517637CirsimaretinCirsitakaoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020721
Npass
NPC58053
Tcmid
32724
Sym Map
SMIT22973
Pub Chem
159460
Tcmbank
TCMBANKIN004561
Etcm Ingredient
cirsimarin
Itcmdb Generated
ITX-INGREDIENT-3E1DB6BE0CC3ITX-INGREDIENT-9835C721FFFE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1
Mol Wt
476.4340000000001
Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)OC
Mol Log P
0.3615000000000009
Version
v2
In Ch Ikey
RETJLKUBHXTIGH-FZFRBNDOSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.333
Num Hacceptors
11
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC
Canonical Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)OC
Herb Alias Names
13020-19-4Cirsitakaoside5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one2-(4-(beta-D-Glucopyranosyloxy)phenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-oneCHEMBL5176374H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)phenyl)-5-hydroxy-6,7-dimethoxy-Cirsimaretin2-[4-(beta-D-Glucopyranosyloxy)phenyl]-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-6,7-dimethoxy-
Molecular Weight
476.130
Molecular Weight
476.4 g/mol
Molecular Formula
C23H24O11
Molecular Formula
C23H24O11
Molecular Formula
C23H24O11
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.333