IngredientID 13773

Carmine

C22H20O13

Relationship Network

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Experiment: 1Herb: 6Ingredient: 1Target: 7Links: 14

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13773
Core Entity Id: 18479
Source Entity Count: 1
Preferred Name: Carmine
Name En
Pubchem Id: 10255083
Smiles Canonical: CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O
Molecular Formula: C22H20O13
Molecular Weight: 492.3890
Inchikey: DGQLVPJVXFOQEV-UHFFFAOYSA-N
Inchi: InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)
Isomeric Smiles: CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O
Cas Id: 1260-17-9
Ob Score: 35.6148
Mol Logp: -1.1941
Num H Donors: 9
Num H Acceptors: 12
Num Rotatable Bonds: 3
Drug Likeness: 0.1540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Carmine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Carmine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Carmine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Carmine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Carmine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(1R)-1,5-anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-D-glucitol

Role

alias

Source

TCMBank

Preferred

Name

1260-17-9

Role

alias

Source

TCMBank

Preferred

Name

1343-78-8

Role

alias

Source

itcmdb_public

Preferred

Name

1343-78-8

Role

alias

Source

HERB_v2

Preferred

Name

1389-34-0

Role

alias

Source

TCMBank

Preferred

Name

1390-65-4

Role

alias

Source

HERB_v2

Preferred

Name

1390-65-4

Role

alias

Source

itcmdb_public

Preferred

Name

16667-06-4

Role

alias

Source

TCMBank

Preferred

Name

2-Anthracenecarboxylic acid, 7-.alpha.-D-glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-

Role

alias

Source

TCMBank

Preferred

Name

2-Anthracenecarboxylic acid, 7-beta-D-glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-

Role

alias

Source

TCMBank

Preferred

Name

2-Anthroic acid, 7-D-glucopyrosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-

Role

alias

Source

TCMBank

Preferred

Name

3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-2-anthracenecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]anthracene-2-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3,5,6,8-tetrahydroxy-9,10-diketo-1-methyl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]anthracene-2-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

37349-49-8

Role

alias

Source

TCMBank

Preferred

Name

476-39-1

Role

alias

Source

TCMBank

Preferred

Name

632-55-3

Role

alias

Source

TCMBank

Preferred

Name

7-D-Glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-2-anthroic acid

Role

alias

Source

TCMBank

Preferred

Name

7beta-D-Glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

AI3-18242

Role

alias

Source

TCMBank

Preferred

Name

AIDS060948

Role

alias

Source

TCMBank

Preferred

Name

Alum lake of carminic acid

Role

alias

Source

HERB_v2

Preferred

Name

Alum lake of carminic acid

Role

alias

Source

itcmdb_public

Preferred

Name

C ochineal

Role

alias

Source

HERB_v2

Preferred

Name

C ochineal

Role

alias

Source

itcmdb_public

Preferred

Name

C.I. 75470

Role

alias

Source

itcmdb_public

Preferred

Name

C.I. 75470

Role

alias

Source

HERB_v2

Preferred

Name

C.I. Natural red 4

Role

alias

Source

itcmdb_public

Preferred

Name

C.I. Natural red 4

Role

alias

Source

HERB_v2

Preferred

Name

C11254

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 1397

Role

alias

Source

TCMBank

Preferred

Name

CI 75470

Role

alias

Source

TCMBank

Preferred

Name

CI Natural Red 4

Role

alias

Source

TCMBank

Preferred

Name

Carminic acid

Role

alias

Source

TCMBank

Preferred

Name

Coccus cacti extract

Role

alias

Source

TCMBank

Preferred

Name

Cochineal (dye)

Role

alias

Source

HERB_v2

Preferred

Name

Cochineal (dye)

Role

alias

Source

itcmdb_public

Preferred

Name

Cochineal extract

Role

alias

Source

TCMBank

Preferred

Name

Cochineal tincture

Role

alias

Source

TCMBank

Preferred

Name

E 120

Role

alias

Source

TCMBank

Preferred

Name

E 120 (dye)

Role

alias

Source

TCMBank

Preferred

Name

EINECS 215-023-3

Role

alias

Source

TCMBank

Preferred

Name

HSDB 912

Role

alias

Source

TCMBank

Preferred

Name

NCGC00091708-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00091708-04

Role

alias

Source

TCMBank

Preferred

Name

NSC 326224

Role

alias

Source

TCMBank

Preferred

Name

NSC 6196

Role

alias

Source

TCMBank

Preferred

Name

NSC326224

Role

alias

Source

HERB_v2

Preferred

Name

NSC326224

Role

alias

Source

itcmdb_public

Preferred

Name

Natural red 4

Role

alias

Source

TCMBank

Preferred

Name

SBB012606

Role

alias

Source

TCMBank

Preferred

Name

SMP1_000058

Role

alias

Source

TCMBank

Preferred

Name

San-Ei Gen San Red 1

Role

alias

Source

TCMBank

Preferred

Name

Sanred 1

Role

alias

Source

TCMBank

Preferred

Name

Sun Red 1

Role

alias

Source

TCMBank

Preferred

Name

Sun Red No. 1

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(1R)-1,5-anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-D-glucitol1260-17-91343-78-81389-34-01390-65-416667-06-42-Anthracenecarboxylic acid, 7-.alpha.-D-glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-2-Anthracenecarboxylic acid, 7-beta-D-glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-2-Anthroic acid, 7-D-glucopyrosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-2-anthracenecarboxylic acid3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]anthracene-2-carboxylic acid3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid3,5,6,8-tetrahydroxy-9,10-diketo-1-methyl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]anthracene-2-carboxylic acid37349-49-8476-39-1632-55-37-D-Glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-2-anthroic acid7beta-D-Glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acidAI3-18242AIDS060948Alum lake of carminic acidC ochinealC.I. 75470C.I. Natural red 4C11254CCRIS 1397CI 75470CI Natural Red 4Carminic acidCoccus cacti extractCochineal (dye)Cochineal extractCochineal tinctureE 120E 120 (dye)EINECS 215-023-3HSDB 912NCGC00091708-01NCGC00091708-04NSC 326224NSC 6196NSC326224Natural red 4SBB012606SMP1_000058San-Ei Gen San Red 1Sanred 1Sun Red 1Sun Red No. 1

Cross References

Trusted external identifiers retained for this final record.

Cas

1260-17-9

Herb

HBIN019749

Tcmsp

MOL010565

Sym Map

SMIT11594

Pub Chem

10255083147491495025113282

Tcmbank

TCMBANKIN018070

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)

Mol Wt

492.3890000000001

Cas Id

1260-17-9

Smiles

CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O

Mol Log P

-1.19408

Version

v1,v2

In Ch Ikey

DGQLVPJVXFOQEV-UHFFFAOYSA-N

Ob Score

35.61475835.6147581935.615

Suppress

Num Hdonors

Drug Likeness

0.154

Num Hacceptors

Isomeric Smiles

CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O

Molecule Weight

492.42

Canonical Smiles

CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O

Herb Alias Names

1343-78-8Cochineal (dye)1390-65-43,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acidC.I. Natural red 4C.I. 75470Alum lake of carminic acidC ochinealNSC326224

Molecular Weight

492.39

Molecular Formula

C22H20O13

Molecular Formula

C22H20O13

Num Rotatable Bonds