Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10614
- Core Entity Id
- 14960
- Source Entity Count
- 1
- Preferred Name
- Amoenin a3
- Name En
- Pubchem Id
- 5742687
- Smiles Canonical
- C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
- Molecular Formula
- C21H20O11
- Molecular Weight
- 448.3800
- Inchikey
- JPUKWEQWGBDDQB-FHYQVQSVSA-N
- Inchi
- InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18+,21+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
- Cas Id
- Ob Score
- 3.3219
- Mol Logp
- -0.2445
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amoenin A3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Amoenin A3
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Amoenin a3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amoenin a3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(beta-D-mannopyranosyloxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(beta-D-mannopyranosyloxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(beta-D-mannopyranosyloxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-209518
Role
alias
Source
TCMBank
Preferred
No
Name
amoenin a3
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(beta-D-mannopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenoneAIDS-209518
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015880
Tcmid
1069
Tcmsp
MOL002692
Sym Map
SMIT04888
Pub Chem
5742687
Tcmbank
TCMBANKIN026300
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18+,21+/m1/s1
Mol Wt
448.3800000000001
Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Mol Log P
-0.2445000000000004
Version
v1,v2
In Ch Ikey
JPUKWEQWGBDDQB-FHYQVQSVSA-N
Ob Score
3.3218728113.3218733.322
Suppress
0
Num Hdonors
7
Drug Likeness
0.279
Num Hacceptors
11
Isomeric Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Molecule Weight
448.41
Canonical Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Herb Alias Names
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(beta-D-mannopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Molecular Weight
448.4 g/mol
Molecular Formula
C21H20O11
Molecular Formula
C21H20O11
Num Rotatable Bonds
4