Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34408
- Core Entity Id
- 41442
- Source Entity Count
- 1
- Preferred Name
- Tagetiin
- Name En
- Pubchem Id
- 11968966
- Smiles Canonical
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
- Molecular Formula
- C21H20O13
- Molecular Weight
- 480.3780
- Inchikey
- YUANNBKEZDNSIV-CZTZGLBASA-N
- Inchi
- InChI=1S/C21H20O13/c22-5-11-14(27)17(30)18(31)21(33-11)34-20-16(29)12-10(4-9(25)13(26)15(12)28)32-19(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-18,21-28,30-31H,5H2/t11-,14-,17+,18-,21+/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
- Cas Id
- Ob Score
- 28.3410
- 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
Tagetiin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tagetiin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tagetiin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tagetiin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
tagetiin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(3,4-Dihydroxyphenyl)-3-(I(2)-D-glucopyranosyloxy)-5,6,7-trihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3-(I(2)-D-glucopyranosyloxy)-5,6,7-trihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-[(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)-5,6,7-trihydroxy-3-[(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
60671-81-0
Role
alias
Source
HERB_v2
Preferred
No
Name
60671-81-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192895
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192895
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901123711
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901123711
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-Dihydroxyphenyl)-3-(I(2)-D-glucopyranosyloxy)-5,6,7-trihydroxy-4H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one60671-81-0CHEBI:192895DTXSID901123711
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045381
Npass
NPC277824
Tcmid
20592
Tcmsp
MOL002739
Sym Map
SMIT04928
Pub Chem
119689661482551044259780
Tcmbank
TCMBANKIN036152
Etcm Ingredient
tagetiin
Itcmdb Generated
ITX-INGREDIENT-AA03EFE6A9AA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H20O13/c22-5-11-14(27)17(30)18(31)21(33-11)34-20-16(29)12-10(4-9(25)13(26)15(12)28)32-19(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-18,21-28,30-31H,5H2/t11-,14-,17+,18-,21+/m1/s1
Mol Wt
480.3780000000001
Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Mol Log P
-0.8332999999999993
Version
v1,v2
In Ch Ikey
YUANNBKEZDNSIV-CZTZGLBASA-N
Ob Score
28.34128.34131528.34131519
Suppress
0
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)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Herb Alias Names
CHEBI:192895DTXSID90112371160671-81-02-(3,4-Dihydroxyphenyl)-3-(I(2)-D-glucopyranosyloxy)-5,6,7-trihydroxy-4H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
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)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.208