ITCMDBv1
IngredientID 179

2,2'-bis[(1,8-dihydroxy-3-methyl)anthraquinone]

C30H18O8

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
179
Core Entity Id
1772
Source Entity Count
1
Preferred Name
2,2'-bis[(1,8-dihydroxy-3-methyl)anthraquinone]
Name En
Pubchem Id
442728
Smiles Canonical
CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)C(=O)C5=C(C4=O)C(=CC=C5)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O
Molecular Formula
C30H18O8
Molecular Weight
506.4660
Inchikey
VUPMYTWJSPRETC-UHFFFAOYSA-N
Inchi
InChI=1S/C30H18O8/c1-11-9-15-23(29(37)21-13(25(15)33)5-3-7-17(21)31)27(35)19(11)20-12(2)10-16-24(28(20)36)30(38)22-14(26(16)34)6-4-8-18(22)32/h3-10,31-32,35-36H,1-2H3
Isomeric Smiles
CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)C(=O)C5=C(C4=O)C(=CC=C5)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O
Cas Id
Ob Score
Mol Logp
4.3436
Num H Donors
4
Num H Acceptors
8
Num Rotatable Bonds
1
Drug Likeness
0.2570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2,2'-Bis[(1,8-dihydroxy-3-methyl)anthraquinone]
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,2'-bis[(1,8-dihydroxy-3-methyl)anthraquinone]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,2'-bis[(1,8-dihydroxy-3-methyl)anthraquinone]
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
红石耳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG SHI ER
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red-Rock-Ears
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(1,8-dihydroxy-3-methyl-9,10-dioxo-2-anthryl)-1,8-dihydroxy-3-methyl-anthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(1,8-dihydroxy-3-methyl-9,10-dioxo-2-anthryl)-1,8-dihydroxy-3-methyl-anthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,8-dihydroxy-3-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,8-dihydroxy-3-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
27567-11-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
27567-11-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9DAZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DAZ
Role
alias
Source
HERB_v2
Preferred
No
Name
C10308
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10308
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3455
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3455
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL516967
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL516967
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cassiamin C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cassiamin C
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00331927
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00331927
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106087
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106087
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

红石耳HONG SHI ERRed-Rock-Ears2-(1,8-dihydroxy-3-methyl-9,10-dioxo-2-anthryl)-1,8-dihydroxy-3-methyl-anthracene-9,10-dione2-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,8-dihydroxy-3-methylanthracene-9,10-dione27567-11-9AC1L9DAZC10308CHEBI:3455CHEMBL516967Cassiamin CDTXSID00331927Q27106087

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003685
Npass
NPC34851
Tcmid
2443
Pub Chem
442728
Tcmbank
TCMBANKIN049160

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H18O8/c1-11-9-15-23(29(37)21-13(25(15)33)5-3-7-17(21)31)27(35)19(11)20-12(2)10-16-24(28(20)36)30(38)22-14(26(16)34)6-4-8-18(22)32/h3-10,31-32,35-36H,1-2H3
Mol Wt
506.4660000000002
Mol Log P
4.343640000000005
In Ch Ikey
VUPMYTWJSPRETC-UHFFFAOYSA-N
Tcm Name
红石耳
Tcm Name2
HONG SHI ER
Mol2 Path
/TCM_database/2007_3d_all/02443.mol2
Reference
660
Num Hdonors
4
Tcm Name En
Red-Rock-Ears
Drug Likeness
0.257
Num Hacceptors
8
Isomeric Smiles
CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)C(=O)C5=C(C4=O)C(=CC=C5)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O
Canonical Smiles
CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)C(=O)C5=C(C4=O)C(=CC=C5)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O
Herb Alias Names
Cassiamin C27567-11-9CHEBI:3455CHEMBL516967C103082-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,8-dihydroxy-3-methylanthracene-9,10-dioneAC1L9DAZDTXSID00331927Q271060872-(1,8-dihydroxy-3-methyl-9,10-dioxo-2-anthryl)-1,8-dihydroxy-3-methyl-anthracene-9,10-dione
Molecular Formula
C30H18O8
Num Rotatable Bonds
1