Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24080
- Core Entity Id
- 29950
- Source Entity Count
- 1
- Preferred Name
- Laccaicacid c
- Name En
- Pubchem Id
- 9828689
- Smiles Canonical
- C1=CC(=C(C=C1CC(C(=O)O)N)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
- C25H17NO13
- Molecular Weight
- 539.4050
- Inchikey
- VRXULZFQCGXCRV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H17NO13/c26-9(23(34)35)4-6-1-2-10(27)7(3-6)13-20(31)17-16(22(33)21(13)32)18(29)8-5-11(28)14(24(36)37)15(25(38)39)12(8)19(17)30/h1-3,5,9,27-28,31-33H,4,26H2,(H,34,35)(H,36,37)(H,38,39)
- Isomeric Smiles
- C1=CC(=C(C=C1CC(C(=O)O)N)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
- 1.0078
- Num H Donors
- 9
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Laccaicacid c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Laccaicacid c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
laccaicacid c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
23241-56-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
23241-56-7
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:90192
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:90192
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0901340
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0901340
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-54759
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-54759
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12387
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12387
Role
alias
Source
itcmdb_public
Preferred
No
Name
LACCAIC ACID C
Role
alias
Source
itcmdb_public
Preferred
No
Name
LACCAIC ACID C
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27162390
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27162390
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2138295
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2138295
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
23241-56-77-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid7-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acidCHEBI:90192CS-0901340DA-54759HY-N12387LACCAIC ACID CQ27162390SCHEMBL2138295
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032505
Tcmid
12421
Pub Chem
9828689
Tcmbank
TCMBANKIN032130
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H17NO13/c26-9(23(34)35)4-6-1-2-10(27)7(3-6)13-20(31)17-16(22(33)21(13)32)18(29)8-5-11(28)14(24(36)37)15(25(38)39)12(8)19(17)30/h1-3,5,9,27-28,31-33H,4,26H2,(H,34,35)(H,36,37)(H,38,39)
Mol Wt
539.4050000000004
Smiles
C1=CC(=C(C=C1CC(C(=O)O)N)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
1.0078
In Ch Ikey
VRXULZFQCGXCRV-UHFFFAOYSA-N
Num Hdonors
9
Drug Likeness
0.122
Num Hacceptors
11
Isomeric Smiles
C1=CC(=C(C=C1CC(C(=O)O)N)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=C1CC(C(=O)O)N)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 C23241-56-77-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acidSCHEMBL2138295CHEBI:90192HY-N12387DA-54759CS-0901340Q271623907-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid
Molecular Weight
539.4 g/mol
Molecular Formula
C25H17NO13
Molecular Formula
C25H17NO13
Num Rotatable Bonds
6