ITCMDBv1
IngredientID 13840

Cascaroside a

C27H32O14

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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: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13840
Core Entity Id
18553
Source Entity Count
1
Preferred Name
Cascaroside a
Name En
Pubchem Id
442727
Smiles Canonical
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C(C(C(C(O5)CO)O)O)O)C=C(C=C4O)CO
Molecular Formula
C27H32O14
Molecular Weight
580.5390
Inchikey
MNAYRSRTNMVAPR-ZHVWOXMGSA-N
Inchi
InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/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([C@H]2[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C(C=C4O)CO
Cas Id
Ob Score
Mol Logp
-3.4181
Num H Donors
10
Num H Acceptors
14
Num Rotatable Bonds
6
Drug Likeness
0.1600
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cascaroside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cascaroside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cascaroside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cascaroside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(10S)-1-hydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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
(10S)-1-hydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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
50814-04-5
Role
alias
Source
HERB_v2
Preferred
No
Name
50814-04-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
53823-08-8
Role
alias
Source
HERB_v2
Preferred
No
Name
53823-08-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-8-(beta-D-glucopyranosyloxy)-1-hydroxy-3-(hydroxymethyl)-, (10S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-8-(beta-D-glucopyranosyloxy)-1-hydroxy-3-(hydroxymethyl)-, (10S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI50I7OZY7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI50I7OZY7
Role
alias
Source
HERB_v2
Preferred
No
Name
CASCAROSIDEA
Role
alias
Source
HERB_v2
Preferred
No
Name
CASCAROSIDEA
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3446
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3446
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40202107
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40202107
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-AI50I7OZY7
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-AI50I7OZY7
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(10S)-1-hydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one50814-04-553823-08-89(10H)-Anthracenone, 10-beta-D-glucopyranosyl-8-(beta-D-glucopyranosyloxy)-1-hydroxy-3-(hydroxymethyl)-, (10S)-AI50I7OZY7CASCAROSIDEACHEBI:3446DTXSID40202107UNII-AI50I7OZY7

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019843
Npass
NPC44220
Tcmid
3254
Sym Map
SMIT22839
Pub Chem
442727
Tcmbank
TCMBANKIN006451

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients
In Ch I
InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
Mol Wt
580.5390000000002
Smiles
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C(C(C(C(O5)CO)O)O)O)C=C(C=C4O)CO
Mol Log P
-3.418099999999996
Version
v2
In Ch Ikey
MNAYRSRTNMVAPR-ZHVWOXMGSA-N
Suppress
0
Num Hdonors
10
Drug Likeness
0.16
Num Hacceptors
14
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([C@H]2[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)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(C2C5C(C(C(C(O5)CO)O)O)O)C=C(C=C4O)CO
Herb Alias Names
53823-08-8UNII-AI50I7OZY7AI50I7OZY7CASCAROSIDEA50814-04-5(10S)-1-hydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-oneDTXSID402021079(10H)-Anthracenone, 10-beta-D-glucopyranosyl-8-(beta-D-glucopyranosyloxy)-1-hydroxy-3-(hydroxymethyl)-, (10S)-CHEBI:3446
Molecular Weight
580.5 g/mol
Molecule Formula
C27H32O14
Molecular Formula
C27H32O14
Molecular Formula
C27H32O14
Num Rotatable Bonds
6