ITCMDBv1
IngredientID 20670

Gossypin

C21H20O13

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 5Ingredient: 1Target: 12Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20670
Core Entity Id
26156
Source Entity Count
1
Preferred Name
Gossypin
Name En
Pubchem Id
5281621
Smiles Canonical
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Molecular Formula
C21H20O13
Molecular Weight
480.3780
Inchikey
SJRXVLUZMMDCNG-KKPQBLLMSA-N
Inchi
InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-0.8333
Num H Donors
9
Num H Acceptors
13
Num Rotatable Bonds
4
Drug Likeness
0.2080
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Gossypin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gossypin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gossypin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gossypin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,8,3',4'-pentahydroxy-7-O glucosyl flavone
Role
alias
Source
TCMBank
Preferred
No
Name
652-78-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
652-78-8
Role
alias
Source
HERB_v2
Preferred
No
Name
A3Q367XWX9
Role
alias
Source
HERB_v2
Preferred
No
Name
A3Q367XWX9
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0071526
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0071526
Role
alias
Source
HERB_v2
Preferred
No
Name
Gossypetin 8-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gossypetin 8-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Gossypetin 8-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gossypetin-8-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00017429
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00017429
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 656276
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 656276
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one3,5,8,3',4'-pentahydroxy-7-O glucosyl flavone652-78-8A3Q367XWX9BRN 0071526Gossypetin 8-O-glucosideGossypetin 8-glucosideGossypetin-8-glucosideMFCD00017429NSC 656276

Cross References

Trusted external identifiers retained for this final record.

Hit
C1127
Herb
HBIN028349
Npass
NPC282987
Tcmid
8964
Tcm Id
13015130161301713018130191302018249228052280622807228083911
Pub Chem
5281621
Tcmbank
TCMBANKIN017653
Etcm Ingredient
Gossypin
Itcmdb Generated
ITX-INGREDIENT-A3C11727D819

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1
Mol Wt
480.3780000000001
Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Mol Log P
-0.8332999999999993
In Ch Ikey
SJRXVLUZMMDCNG-KKPQBLLMSA-N
Num Hdonors
9
Drug Likeness
0.208
Num Hacceptors
13
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Herb Alias Names
652-78-8Gossypetin-8-glucosideNSC 656276BRN 0071526Gossypetin 8-O-glucosideMFCD000174292-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneGossypetin 8-glucosideA3Q367XWX9
Molecular Weight
480.090
Molecular Weight
480.4 g/mol
Molecular Formula
C21H20O13
Molecular Formula
C21H20O13
Molecular Formula
C21H20O13
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.208