ITCMDBv1
IngredientID 10175

Aloe-emodin dianthrone diglucoside

C42H42O18

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10175
Core Entity Id
14472
Source Entity Count
1
Preferred Name
Aloe-emodin dianthrone diglucoside
Name En
Pubchem Id
127355
Smiles Canonical
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)CO)C=C(C=C4O)CO
Molecular Formula
C42H42O18
Molecular Weight
834.7800
Inchikey
SRMDEPOHSPJLPJ-ZVZSMHEHSA-N
Inchi
InChI=1S/C42H42O18/c43-11-15-7-19-27(17-3-1-5-23(31(17)35(51)29(19)21(47)9-15)57-41-39(55)37(53)33(49)25(13-45)59-41)28-18-4-2-6-24(58-42-40(56)38(54)34(50)26(14-46)60-42)32(18)36(52)30-20(28)8-16(12-44)10-22(30)48/h1-10,25-28,33-34,37-50,53-56H,11-14H2/t25-,26-,27?,28?,33-,34-,37+,38+,39-,40-,41-,42-/m1/s1
Isomeric Smiles
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)CO)C=C(C=C4O)CO
Cas Id
Ob Score
Mol Logp
-1.5074
Num H Donors
12
Num H Acceptors
18
Num Rotatable Bonds
9
Drug Likeness
0.0910
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Aloe-Emodin Dianthrone Diglucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Aloe-Emodin Dianthrone Diglucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aloe-emodin dianthrone diglucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aloe-emodin dianthrone diglucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aloe-emodin dianthrone diglucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(9,9'-Bianthracene)-10,10'(9H,9'H)-dione, 5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
(9,9'-Bianthracene)-10,10'(9H,9'H)-dione, 5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxy-10-[4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxy-10-[4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,5'-Bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-(9,9'-bianthracene)-10,10'(9H,9'H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,5'-Bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-(9,9'-bianthracene)-10,10'(9H,9'H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
99520-79-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
99520-79-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L47UN
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L47UN
Role
alias
Source
SymMap_v2
Preferred
No
Name
EDADG
Role
alias
Source
itcmdb_public
Preferred
No
Name
EDADG
Role
alias
Source
HERB_v2
Preferred
No
Name
Emodin dianthrone diglucoside I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Emodin dianthrone diglucoside I
Role
alias
Source
HERB_v2
Preferred
No
Name
HEXACYCLO[16.3.1.0(2),?.0?,(2)(1).0(1)(1),(2)?.0(1)?,(1)?]DOCOSA-1(22),2,4,6,8(21),9,11,13,15,17,19-UNDECAEN-16-OL
Role
alias
Source
SymMap_v2
Preferred
No
Name
HEXACYCLO[16.3.1.0(2),?.0?,(2)(1).0(1)(1),(2)?.0(1)?,(1)?]DOCOSA-1(22),2,4,6,8(21),9,11,13,15,17,19-UNDECAEN-16-OL
Role
alias
Source
TCMBank
Preferred
No
Name
LS-188900
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-188900
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(9,9'-Bianthracene)-10,10'(9H,9'H)-dione, 5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-1-hydroxy-10-[4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one5,5'-Bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-(9,9'-bianthracene)-10,10'(9H,9'H)-dione99520-79-3AC1L47UNEDADGEmodin dianthrone diglucoside IHEXACYCLO[16.3.1.0(2),?.0?,(2)(1).0(1)(1),(2)?.0(1)?,(1)?]DOCOSA-1(22),2,4,6,8(21),9,11,13,15,17,19-UNDECAEN-16-OLLS-188900

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015290
Tcmid
23550
Sym Map
SMIT01801
Tcm Id
6998
Pub Chem
127355
Tcmbank
TCMBANKIN001681

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C42H42O18/c43-11-15-7-19-27(17-3-1-5-23(31(17)35(51)29(19)21(47)9-15)57-41-39(55)37(53)33(49)25(13-45)59-41)28-18-4-2-6-24(58-42-40(56)38(54)34(50)26(14-46)60-42)32(18)36(52)30-20(28)8-16(12-44)10-22(30)48/h1-10,25-28,33-34,37-50,53-56H,11-14H2/t25-,26-,27?,28?,33-,34-,37+,38+,39-,40-,41-,42-/m1/s1
Mol Wt
834.7800000000003
Smiles
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)CO)C=C(C=C4O)CO
Mol Log P
-1.5074
Version
v1,v2
In Ch Ikey
SRMDEPOHSPJLPJ-ZVZSMHEHSA-N
Suppress
0
Num Hdonors
12
Drug Likeness
0.091
Num Hacceptors
18
Isomeric Smiles
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)CO)C=C(C=C4O)CO
Canonical Smiles
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)CO)C=C(C=C4O)CO
Herb Alias Names
EDADGEmodin dianthrone diglucoside I99520-79-31-hydroxy-10-[4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one(9,9'-Bianthracene)-10,10'(9H,9'H)-dione, 5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-5,5'-Bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-2,2'-bis(hydroxymethyl)-(9,9'-bianthracene)-10,10'(9H,9'H)-dione
Molecular Weight
834.8 g/mol
Molecular Formula
C42H42O18
Molecular Formula
C42H42O18
Num Rotatable Bonds
9