Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20671
- Core Entity Id
- 26157
- Source Entity Count
- 1
- Preferred Name
- Gossypitrin
- Name En
- Pubchem Id
- 6452123
- Smiles Canonical
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
- Molecular Formula
- C21H20O13
- Molecular Weight
- 480.3780
- Inchikey
- ATRBFJXIWFCIMW-ZGNDCXKCSA-N
- Inchi
- InChI=1S/C21H20O13/c22-5-11-13(26)16(29)18(31)21(33-11)32-10-4-9(25)12-15(28)17(30)19(34-20(12)14(10)27)6-1-2-7(23)8(24)3-6/h1-4,11,13,16,18,21-27,29-31H,5H2/t11-,13-,16+,18-,21-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- 20.1410
- Mol Logp
- -0.8333
- Num H Donors
- 9
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gossypitrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gossypitrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gossypitrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gossypitrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gossypitrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
489-34-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
489-34-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5LXS0AQR7D
Role
alias
Source
HERB_v2
Preferred
No
Name
5LXS0AQR7D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Articulatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Articulatin
Role
alias
Source
HERB_v2
Preferred
No
Name
Equisporoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Equisporoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Gossypetin 7-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gossypetin 7-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Gossypetin-7-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Gossypetin-7-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Grossypitrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Grossypitrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5LXS0AQR7D
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5LXS0AQR7D
Role
alias
Source
itcmdb_public
Preferred
No
Name
flavonoid
Role
alias
Source
TCMBank
Preferred
No
Name
gossypetin 7-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
gossypetin 7-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
gossypitrin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
489-34-95LXS0AQR7DArticulatinEquisporosideGossypetin 7-beta-D-glucopyranosideGossypetin-7-glucosideGrossypitrinUNII-5LXS0AQR7Dflavonoidgossypetin 7-O-glucoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028350
Tcmid
8965
Tcmsp
MOL011950
Sym Map
SMIT12780SMIT15674
Tcm Id
20122
Pub Chem
6452123
Tcmbank
TCMBANKIN007067
Etcm Ingredient
Gossypitrin
Itcmdb Generated
ITX-INGREDIENT-756CD2325722
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H20O13/c22-5-11-13(26)16(29)18(31)21(33-11)32-10-4-9(25)12-15(28)17(30)19(34-20(12)14(10)27)6-1-2-7(23)8(24)3-6/h1-4,11,13,16,18,21-27,29-31H,5H2/t11-,13-,16+,18-,21-/m1/s1
Mol Wt
480.3780000000001
Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
Mol Log P
-0.8332999999999993
Version
v1,v2
In Ch Ikey
ATRBFJXIWFCIMW-ZGNDCXKCSA-N
Ob Score
20.14095220.1409522620.141
Suppress
1
Num Hdonors
9
Drug Likeness
0.164
Num Hacceptors
13
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
Molecule Weight
480.41
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
Herb Alias Names
GrossypitrinEquisporosideArticulatin489-34-9UNII-5LXS0AQR7D5LXS0AQR7DGossypetin-7-glucosidegossypetin 7-O-glucosideGossypetin 7-beta-D-glucopyranoside
Molecular Weight
480.090
Molecular Weight
480.4 g/mol
Molecule Formula
C21H20O13
Molecular Formula
C21H20O13
Molecular Formula
C21H20O13
Molecular Formula
C21H20O13
Num Rotatable Bonds
4
Link Ingredient Id
12780.0
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.164