ITCMDBv1
IngredientID 34258

Swertiapunimarin

C22H32O14

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 8Ingredient: 1Links: 8
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34258
Core Entity Id
41275
Source Entity Count
1
Preferred Name
Swertiapunimarin
Name En
Pubchem Id
192515
Smiles Canonical
C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
Molecular Formula
C22H32O14
Molecular Weight
520.4840
Inchikey
LILOLDYAQAFVGN-DFOQSZTGSA-N
Inchi
InChI=1S/C22H32O14/c1-2-8-9-3-4-31-19(30)10(9)6-32-20(8)36-22-18(29)16(27)14(25)12(35-22)7-33-21-17(28)15(26)13(24)11(5-23)34-21/h2,6,8-9,11-18,20-29H,1,3-5,7H2/t8-,9+,11-,12-,13-,14-,15+,16+,17-,18-,20+,21-,22+/m1/s1
Isomeric Smiles
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-3.7674
Num H Donors
7
Num H Acceptors
14
Num Rotatable Bonds
7
Drug Likeness
0.1270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Swertiapunimarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Swertiapunimarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Swertiapunimarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
swertiapunimarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,4R,4aS)-4-ethenyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-4,4a,5,6-tetrahydro-3H-pyrano(3,4-c)pyran-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
151140-40-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
151140-40-8
Role
alias
Source
HERB_v2
Preferred
No
Name
1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-4,4a,5,6-tetrahydro-, (4aS-(4aalpha,5beta,6alpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-4,4a,5,6-tetrahydro-, (4aS-(4aalpha,5beta,6alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 6-O-hexopyranosylhexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 6-O-hexopyranosylhexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
6'-O-Glucopyranosylsweroside
Role
alias
Source
HERB_v2
Preferred
No
Name
6'-O-glucopyranosyl-sweroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20934176
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20934176
Role
alias
Source
HERB_v2
Preferred
No
Name
日本獐牙菜;紫红獐牙菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN ZHANG YA CAI;ZI HONG ZHANG YA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Swertia*;Scarlet Swertia
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,4R,4aS)-4-ethenyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-4,4a,5,6-tetrahydro-3H-pyrano(3,4-c)pyran-8-one(3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one151140-40-81H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-4,4a,5,6-tetrahydro-, (4aS-(4aalpha,5beta,6alpha))-5-Ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 6-O-hexopyranosylhexopyranoside6'-O-Glucopyranosylsweroside6'-O-glucopyranosyl-swerosideDTXSID20934176日本獐牙菜;紫红獐牙菜RI BEN ZHANG YA CAI;ZI HONG ZHANG YA CAIJapanese Swertia*;Scarlet Swertia

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045191
Npass
NPC165081
Tcmid
20496
Pub Chem
192515
Tcmbank
TCMBANKIN021380TCMBANKIN054587
Etcm Ingredient
Swertiapunimarin
Itcmdb Generated
ITX-INGREDIENT-67263DFCFE5BITX-INGREDIENT-07FA5C1CBFEB

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C22H32O14/c1-2-8-9-3-4-31-19(30)10(9)6-32-20(8)36-22-18(29)16(27)14(25)12(35-22)7-33-21-17(28)15(26)13(24)11(5-23)34-21/h2,6,8-9,11-18,20-29H,1,3-5,7H2/t8-,9+,11-,12-,13-,14-,15+,16+,17-,18-,20+,21-,22+/m1/s1
Mol Wt
520.4840000000003
Smiles
C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
Mol Log P
-3.767399999999995
In Ch Ikey
LILOLDYAQAFVGN-DFOQSZTGSA-N
Tcm Name
日本獐牙菜;紫红獐牙菜
Tcm Name2
RI BEN ZHANG YA CAI;ZI HONG ZHANG YA CAI
Mol2 Path
/TCM_database/2003_3d_all/7999.mol2
Reference
272, 2573
Num Hdonors
7
Tcm Name En
Japanese Swertia*;Scarlet Swertia
Drug Likeness
0.127
Num Hacceptors
14
Isomeric Smiles
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Canonical Smiles
C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
Herb Alias Names
151140-40-86'-O-Glucopyranosylsweroside6'-O-glucopyranosyl-sweroside(3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-4,4a,5,6-tetrahydro-, (4aS-(4aalpha,5beta,6alpha))-(3S,4R,4aS)-4-ethenyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-4,4a,5,6-tetrahydro-3H-pyrano(3,4-c)pyran-8-oneDTXSID209341765-Ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 6-O-hexopyranosylhexopyranoside
Molecular Weight
520.180
Molecular Weight
520.5 g/mol
Molecular Formula
C22H32O14
Molecular Formula
C22H32O14
Molecular Formula
C22H32O14
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.113
Quantitative Estimate Of Drug Likeness（Qed）
0.127