ITCMDBv1
IngredientID 10553

Amaranthin

C30H34N2O19

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Herb: 9Ingredient: 1Target: 10Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10553
Core Entity Id
14892
Source Entity Count
1
Preferred Name
Amaranthin
Name En
Pubchem Id
112500418
Smiles Canonical
C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O
Molecular Formula
C30H34N2O19
Molecular Weight
726.5970
Inchikey
ATSKDYKYMQVTGH-POBNKHOBSA-N
Inchi
InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1
Isomeric Smiles
C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O
Cas Id
15167-84-7
Ob Score
3.9420
Mol Logp
-5.7818
Num H Donors
11
Num H Acceptors
17
Num Rotatable Bonds
10
Drug Likeness
0.1000
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Amaranthin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Amaranthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Amaranthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amaranthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Amaranthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Amaranthin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Amaranthin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Amaranthin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
amaranthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
amaranthin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-((E)-2-(2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene)ethylidene)-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)indolinium-2-carboxylate_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-((E)-2-(2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene)ethylidene)-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)indolinium-2-carboxylate_qt
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1-((E)-2-(2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene)ethylidene)-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)indolinium-2-carboxylate_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
15167-84-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
15167-84-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Amaranthin betacyanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Amaranthin betacyanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amarantin
Role
alias
Source
HERB_v2
Preferred
No
Name
Amarantin
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08537
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08537
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2621
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2621
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105741
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105741
Role
alias
Source
itcmdb_public
Preferred
No
Name
betanidin 5-O-beta-[1''->2']-glucuronosyl-beta-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
betanidin 5-O-beta-[1''->2']-glucuronosyl-beta-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
betanidin 5-O-sophorobiuronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
betanidin 5-O-sophorobiuronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
gomphreninII_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
gomphreninII_qt
Role
alias
Source
TCMBank
Preferred
No
Name
gomphreninII_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
gomphreninI_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
gomphreninI_qt
Role
alias
Source
TCMBank
Preferred
No
Name
gomphreninI_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
苋色藜;鸡冠花;雁来红;尾穗苋;千日红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN SE LI;JI GUAN HUA;YAN LAI HONG;WEI SUI XIAN;QIAN RI HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Amaranthinecolor Goosefoot*;Common Cockscomb Flower;Three-coloured Amaranth;Love-lies-bleeding;Globeamaranth
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Amaranthin_Qt(2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate(E)-1-((E)-2-(2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene)ethylidene)-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)indolinium-2-carboxylate_qt15167-84-7Amaranthin betacyaninAmarantinC08537CHEBI:2621Q27105741betanidin 5-O-beta-[1''->2']-glucuronosyl-beta-glucosidebetanidin 5-O-sophorobiuronic acidgomphreninII_qtgomphreninI_qt苋色藜;鸡冠花;雁来红;尾穗苋;千日红XIAN SE LI;JI GUAN HUA;YAN LAI HONG;WEI SUI XIAN;QIAN RI HONGAmaranthinecolor Goosefoot*;Common Cockscomb Flower;Three-coloured Amaranth;Love-lies-bleeding;Globeamaranth

Cross References

Trusted external identifiers retained for this final record.

Cas
15167-84-7
Herb
HBIN015806HBIN015807
Tcmid
1013
Tcmsp
MOL001512MOL001513MOL006080MOL006081
Sym Map
SMIT00110SMIT03917
Tcm Id
6846
Pub Chem
11250041861230956325284
Tcmbank
TCMBANKIN012176TCMBANKIN022265TCMBANKIN050750
Etcm Ingredient
Amaranthin
Itcmdb Generated
ITX-INGREDIENT-FCA0F4184192ITX-INGREDIENT-2B3B79D2273B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1
Mol Wt
726.5970000000005
Cas Id
15167-84-7
Smiles
C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O
Mol Log P
-5.781799999999989
Version
v1,v2
In Ch Ikey
ATSKDYKYMQVTGH-POBNKHOBSA-N
Ob Score
3.9423.942284843.9422854.2115697734.211574.212
Suppress
0
Tcm Name
苋色藜;鸡冠花;雁来红;尾穗苋;千日红
Tcm Name2
XIAN SE LI;JI GUAN HUA;YAN LAI HONG;WEI SUI XIAN;QIAN RI HONG
Mol2 Path
/TCM_database/2003_3d_all/345.mol2
Reference
5, 15, 658
Num Hdonors
11
Tcm Name En
Amaranthinecolor Goosefoot*;Common Cockscomb Flower;Three-coloured Amaranth;Love-lies-bleeding;Globeamaranth
Drug Likeness
0.1
Num Hacceptors
17
Isomeric Smiles
C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O
Molecule Weight
388.36726.66
Canonical Smiles
C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O
Herb Alias Names
Amaranthin betacyaninAmarantin(2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate15167-84-7betanidin 5-O-sophorobiuronic acidCHEBI:2621C08537Q27105741betanidin 5-O-beta-[1''->2']-glucuronosyl-beta-glucoside
Molecular Weight
726.180
Molecular Weight
726.59
Molecule Formula
C30H34N2O19
Molecular Formula
C30H34N2O19
Molecular Formula
C30H34N2O19
Molecular Formula
C30H34N2O19
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.101