IngredientID 24079

Laccaicacid b

C24H16O12

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24079
Core Entity Id: 29949
Source Entity Count: 1
Preferred Name: Laccaicacid b
Name En
Pubchem Id: 5491366
Smiles Canonical: C1=CC(=C(C=C1CCO)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O
Molecular Formula: C24H16O12
Molecular Weight: 496.3800
Inchikey: BVLPXKYBBOURAF-UHFFFAOYSA-N
Inchi: InChI=1S/C24H16O12/c25-4-3-7-1-2-10(26)8(5-7)13-20(30)17-16(22(32)21(13)31)18(28)9-6-11(27)14(23(33)34)15(24(35)36)12(9)19(17)29/h1-2,5-6,25-27,30-32H,3-4H2,(H,33,34)(H,35,36)
Isomeric Smiles: C1=CC(=C(C=C1CCO)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O
Cas Id
Ob Score
Mol Logp: 1.5882
Num H Donors: 8
Num H Acceptors: 10
Num Rotatable Bonds: 5
Drug Likeness: 0.1450
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Laccaic acid B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Laccaicacid b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Laccaicacid b

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

1,2-Anthracenedicarboxylic acid, 9,10-dihydro-3,5,6,8-tetrahydroxy-7-(2-hydroxy-5-(2-hydroxyethyl)phenyl)-9,10-dioxo-

Role

alias

Source

HERB_v2

Preferred

Name

1,2-Anthracenedicarboxylic acid, 9,10-dihydro-3,5,6,8-tetrahydroxy-7-(2-hydroxy-5-(2-hydroxyethyl)phenyl)-9,10-dioxo-

Role

alias

Source

itcmdb_public

Preferred

Name

17249-00-2

Role

alias

Source

HERB_v2

Preferred

Name

17249-00-2

Role

alias

Source

itcmdb_public

Preferred

Name

3,5,6,8-tetrahydroxy-7-(2-hydroxy-5-(2-hydroxyethyl)phenyl)-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3,5,6,8-tetrahydroxy-7-(2-hydroxy-5-(2-hydroxyethyl)phenyl)-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

3,5,6,8-tetrahydroxy-7-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-9,10-dioxoanthracene-1,2-dicarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

3,5,6,8-tetrahydroxy-7-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-9,10-dioxoanthracene-1,2-dicarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:90188

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:90188

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID10169319

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10169319

Role

alias

Source

itcmdb_public

Preferred

Name

LACCAIC ACID B

Role

alias

Source

itcmdb_public

Preferred

Name

LACCAIC ACID B

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL2137865

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL2137865

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Laccaic acid B神泣SHENG QITrue Lacquer1,2-Anthracenedicarboxylic acid, 9,10-dihydro-3,5,6,8-tetrahydroxy-7-(2-hydroxy-5-(2-hydroxyethyl)phenyl)-9,10-dioxo-17249-00-23,5,6,8-tetrahydroxy-7-(2-hydroxy-5-(2-hydroxyethyl)phenyl)-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid3,5,6,8-tetrahydroxy-7-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-9,10-dioxoanthracene-1,2-dicarboxylic acidCHEBI:90188DTXSID10169319SCHEMBL2137865

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN032504

Npass

NPC172507

Tcmid

12420

Pub Chem

5491366

Tcmbank

TCMBANKIN008074TCMBANKIN008812

Itcmdb Generated

ITX-INGREDIENT-B6FC28272545

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C24H16O12/c25-4-3-7-1-2-10(26)8(5-7)13-20(30)17-16(22(32)21(13)31)18(28)9-6-11(27)14(23(33)34)15(24(35)36)12(9)19(17)29/h1-2,5-6,25-27,30-32H,3-4H2,(H,33,34)(H,35,36)

Mol Wt

496.3800000000002

Smiles

C1=CC(=C(C=C1CCO)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O

Mol Log P

1.5882

In Ch Ikey

BVLPXKYBBOURAF-UHFFFAOYSA-N

Tcm Name

神泣

Tcm Name2

SHENG QI

Mol2 Path

/TCM_database/2007_3d_all/12425.mol2

Reference

660

Num Hdonors

Tcm Name En

True Lacquer

Drug Likeness

0.145

Num Hacceptors

Isomeric Smiles

C1=CC(=C(C=C1CCO)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O

Canonical Smiles

C1=CC(=C(C=C1CCO)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O

Herb Alias Names

LACCAIC ACID B17249-00-23,5,6,8-tetrahydroxy-7-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-9,10-dioxoanthracene-1,2-dicarboxylic acidCHEBI:90188DTXSID101693193,5,6,8-tetrahydroxy-7-(2-hydroxy-5-(2-hydroxyethyl)phenyl)-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid1,2-Anthracenedicarboxylic acid, 9,10-dihydro-3,5,6,8-tetrahydroxy-7-(2-hydroxy-5-(2-hydroxyethyl)phenyl)-9,10-dioxo-3,5,6,8-TETRAHYDROXY-7-[2-HYDROXY-5-(2-HYDROXYETHYL)PHENYL]-9,10-DIOXO-9,10-DIHYDROANTHRACENE-1,2-DICARBOXYLIC ACID3,5,6,8-tetrahydroxy-7-(2-hydroxy-5-(2-hydroxyethyl)phenyl)-9,10-dioxoanthracene-1,2-dicarboxylic acidSCHEMBL2137865

Molecular Weight

496.4 g/mol

Molecular Formula

C24H16O12

Molecular Formula

C24H16O12

Num Rotatable Bonds