ITCMDBv1
IngredientID 13870

Cassiaside a

C20H20O10

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 4Ingredient: 1Target: 8Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13870
Core Entity Id
18585
Source Entity Count
1
Preferred Name
Cassiaside a
Name En
Pubchem Id
164146
Smiles Canonical
CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)OC4C(C(C(C(O4)CO)O)O)O
Molecular Formula
C20H20O10
Molecular Weight
404.3710
Inchikey
SBVZTBIAKFTNIJ-CZNQJBLBSA-N
Inchi
InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3/t13-,16-,18+,19-,20-/m1/s1
Isomeric Smiles
CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id
123914-49-8
Ob Score
17.7770
Mol Logp
0.1389
Num H Donors
5
Num H Acceptors
9
Num Rotatable Bonds
3
Drug Likeness
0.3840
Polar Surface Area
146.0000
Molecular Volume
Alogp

Names

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

Name
Cassiaside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cassiaside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cassiaside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cassiaside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cassiaside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cassiaside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cassiaside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cassiaside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cassiaside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cassiaside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
123914-49-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
123914-49-8
Role
alias
Source
HERB_v2
Preferred
No
Name
13709-03-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
13709-03-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Naphtho(2,3-b)pyran-4-one, 6-(beta-D-glucopyranosyloxy)-5-hydroxy-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Naphtho(2,3-b)pyran-4-one, 6-(beta-D-glucopyranosyloxy)-5-hydroxy-2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168433
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168433
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cassiaside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cassiaside
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID9076636
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID9076636
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70154145
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70154145
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Cassiaside_Qt123914-49-813709-03-04H-Naphtho(2,3-b)pyran-4-one, 6-(beta-D-glucopyranosyloxy)-5-hydroxy-2-methyl-5-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]chromen-4-oneCHEBI:168433CassiasideDTXCID9076636DTXSID70154145

Cross References

Trusted external identifiers retained for this final record.

Cas
123914-49-8
Herb
HBIN019876HBIN019877
Npass
NPC676
Tcmid
3284
Tcmsp
MOL006473MOL006474
Sym Map
SMIT08083SMIT08084SMIT14600
Pub Chem
16414678178402
Tcmbank
TCMBANKIN001664TCMBANKIN059879
Etcm Ingredient
Cassiaside A
Itcmdb Generated
ITX-INGREDIENT-CCB0D1F10646

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3/t13-,16-,18+,19-,20-/m1/s1
Mol Wt
404.3710000000001
Cas Id
123914-49-8
Smiles
CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)OC4C(C(C(C(O4)CO)O)O)O
Mol Log P
0.1389199999999994
Version
v1,v2
In Ch Ikey
SBVZTBIAKFTNIJ-CZNQJBLBSA-N
Ob Score
17.77717.7770625317.77706327.2288939227.22889427.229
Suppress
0
Num Hdonors
5
Drug Likeness
0.384
Num Hacceptors
9
Isomeric Smiles
CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecule Weight
242.24404.4
Canonical Smiles
CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
Cassiaside123914-49-813709-03-05-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]chromen-4-oneDTXSID701541454H-Naphtho(2,3-b)pyran-4-one, 6-(beta-D-glucopyranosyloxy)-5-hydroxy-2-methyl-5-hydroxy-2-methyl-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzo(g)chromen-4-oneDTXCID9076636CHEBI:168433
Molecular Weight
404.110
Molecular Weight
420.37
Molecular Formula
C20H20O9
Molecular Formula
C20H20O10
Molecular Formula
C20H20O10C20H20O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.384