IngredientID 24078

Laccaicacid a

C26H19NO12

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Herb: 1Ingredient: 1Target: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24078
Core Entity Id: 29948
Source Entity Count: 1
Preferred Name: Laccaicacid a
Name En
Pubchem Id: 5491415
Smiles Canonical: CC(=O)NCCC1=CC(=C(C=C1)O)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O
Molecular Formula: C26H19NO12
Molecular Weight: 537.4330
Inchikey: IHLWXZNPOVMUFQ-UHFFFAOYSA-N
Inchi: InChI=1S/C26H19NO12/c1-8(28)27-5-4-9-2-3-12(29)10(6-9)15-22(33)19-18(24(35)23(15)34)20(31)11-7-13(30)16(25(36)37)17(26(38)39)14(11)21(19)32/h2-3,6-7,29-30,33-35H,4-5H2,1H3,(H,27,28)(H,36,37)(H,38,39)
Isomeric Smiles: CC(=O)NCCC1=CC(=C(C=C1)O)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O
Cas Id
Ob Score
Mol Logp: 1.7320
Num H Donors: 8
Num H Acceptors: 10
Num Rotatable Bonds: 6
Drug Likeness: 0.1300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Laccaic acid A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Laccaicacid a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Laccaicacid a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

神泣

Role

TCM_name

Source

TCMBank

Preferred

Name

SHENG QI

Role

TCM_name2

Source

TCMBank

Preferred

Name

True Lacquer

Role

TCM_name_en

Source

TCMBank

Preferred

Name

15979-35-8

Role

alias

Source

HERB_v2

Preferred

Name

15979-35-8

Role

alias

Source

itcmdb_public

Preferred

Name

7-(5-(2-acetamidoethyl)-2-hydroxyphenyl)-3,5,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

7-[5-(2-acetamidoethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

7-[5-(2-acetamidoethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

7-[5-(2-acetamidoethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

7-[5-(2-acetamidoethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

7-[5-(2-acetamidoethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:90186

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:90186

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL2037378

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2037378

Role

alias

Source

itcmdb_public

Preferred

Name

LACCAIC ACID A

Role

alias

Source

HERB_v2

Preferred

Name

LACCAIC ACID A

Role

alias

Source

itcmdb_public

Preferred

Name

Laccacid Acid A

Role

alias

Source

HERB_v2

Preferred

Name

Laccacid Acid A

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL2134468

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL2134468

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Laccaic acid A神泣SHENG QITrue Lacquer15979-35-87-(5-(2-acetamidoethyl)-2-hydroxyphenyl)-3,5,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid7-[5-(2-acetamidoethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid7-[5-(2-acetamidoethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid7-[5-(2-acetamidoethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acidCHEBI:90186CHEMBL2037378Laccacid Acid ASCHEMBL2134468

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN032503

Tcmid

12419

Pub Chem

5491415

Tcmbank

TCMBANKIN001592TCMBANKIN016031

Itcmdb Generated

ITX-INGREDIENT-F91EBBB6F468

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C26H19NO12/c1-8(28)27-5-4-9-2-3-12(29)10(6-9)15-22(33)19-18(24(35)23(15)34)20(31)11-7-13(30)16(25(36)37)17(26(38)39)14(11)21(19)32/h2-3,6-7,29-30,33-35H,4-5H2,1H3,(H,27,28)(H,36,37)(H,38,39)

Mol Wt

537.4330000000004

Smiles

CC(=O)NCCC1=CC(=C(C=C1)O)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O

Mol Log P

1.732000000000001

In Ch Ikey

IHLWXZNPOVMUFQ-UHFFFAOYSA-N

Tcm Name

神泣

Tcm Name2

SHENG QI

Mol2 Path

/TCM_database/2007_3d_all/12424.mol2

Reference

660

Num Hdonors

Tcm Name En

True Lacquer

Drug Likeness

0.13

Num Hacceptors

Isomeric Smiles

CC(=O)NCCC1=CC(=C(C=C1)O)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O

Canonical Smiles

CC(=O)NCCC1=CC(=C(C=C1)O)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O

Herb Alias Names

LACCAIC ACID A15979-35-87-[5-(2-acetamidoethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acidCHEMBL2037378CHEBI:901867-[5-(2-acetamidoethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acidLaccacid Acid A7-(5-(2-acetamidoethyl)-2-hydroxyphenyl)-3,5,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid7-[5-(2-acetamidoethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acidSCHEMBL2134468

Molecular Weight

537.4 g/mol

Molecular Formula

C26H19NO12

Molecular Formula

C26H19NO12

Num Rotatable Bonds