ITCMDBv1
IngredientID 36372

Verminoside

C24H28O13

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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: 2Ingredient: 1Target: 9Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36372
Core Entity Id
43622
Source Entity Count
1
Preferred Name
Verminoside
Name En
Pubchem Id
11948660
Smiles Canonical
C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O
Molecular Formula
C24H28O13
Molecular Weight
524.4750
Inchikey
MZQXNUBTVLKMLP-QOEJBJAYSA-N
Inchi
InChI=1S/C24H28O13/c25-8-14-17(30)18(31)19(32)23(34-14)36-22-16-11(5-6-33-22)20(21-24(16,9-26)37-21)35-15(29)4-2-10-1-3-12(27)13(28)7-10/h1-7,11,14,16-23,25-28,30-32H,8-9H2/b4-2+/t11-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
Isomeric Smiles
C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Cas Id
50932-19-9
Ob Score
10.8080
Mol Logp
-1.9148
Num H Donors
7
Num H Acceptors
13
Num Rotatable Bonds
7
Drug Likeness
0.0900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Verminoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Verminoside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Verminoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Verminoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Verminoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Verminoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Verminoside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Verminoside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Verminoside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
verminoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
verminoside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
阿拉伯婆婆纳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A LA BO PO PO NA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Iran Speedwell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
50932-19-9
Role
alias
Source
HERB_v2
Preferred
No
Name
50932-19-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040740529
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040740529
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69799
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69799
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901318249
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901318249
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9941
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9941
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1094
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1094
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385664-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385664-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,4S,5S,6R,10S)-2-(Hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,4S,5S,6R,10S)-2-(Hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1aS)-6alpha-[[(E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1a,1balpha,2,5aalpha,6,6abeta-hexahydro-1a-hydroxymethyloxireno[4,5]cyclopenta[1,2-c]pyran-2alpha-yl]beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1aS)-6alpha-[[(E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1a,1balpha,2,5aalpha,6,6abeta-hexahydro-1a-hydroxymethyloxireno[4,5]cyclopenta[1,2-c]pyran-2alpha-yl]beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Verminoside_Qt阿拉伯婆婆纳A LA BO PO PO NAIran Speedwell50932-19-9AKOS040740529CHEBI:69799DTXSID901318249FS-9941HY-N1094NCGC00385664-01[(1S,2S,4S,5S,6R,10S)-2-(Hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate[(1aS)-6alpha-[[(E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1a,1balpha,2,5aalpha,6,6abeta-hexahydro-1a-hydroxymethyloxireno[4,5]cyclopenta[1,2-c]pyran-2alpha-yl]beta-D-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Cas
50932-19-9
Herb
HBIN047835HBIN047836
Npass
NPC134692
Tcmid
22387
Tcmsp
MOL002799MOL002800
Sym Map
SMIT04982SMIT04983
Pub Chem
119486601200088312931717213356184573150574
Tcmbank
TCMBANKIN028141TCMBANKIN038790
Etcm Ingredient
verminoside
Itcmdb Generated
ITX-INGREDIENT-22FBE5EC84F0

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C24H28O13/c25-8-14-17(30)18(31)19(32)23(34-14)36-22-16-11(5-6-33-22)20(21-24(16,9-26)37-21)35-15(29)4-2-10-1-3-12(27)13(28)7-10/h1-7,11,14,16-23,25-28,30-32H,8-9H2/b4-2+/t11-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
Mol Wt
524.4750000000001
Cas Id
50932-19-9
Mol Log P
-1.914799999999999
Version
v1,v2
In Ch Ikey
MZQXNUBTVLKMLP-QOEJBJAYSA-N
Ob Score
10.80810.8083649410.8083654.8335698614.833574.834
Suppress
0
Tcm Name
阿拉伯婆婆纳
Tcm Name2
A LA BO PO PO NA
Mol2 Path
/TCM_database/2007_3d_all/22403.mol2
Reference
4211
Num Hdonors
7
Tcm Name En
Iran Speedwell
Drug Likeness
0.09
Num Hacceptors
13
Isomeric Smiles
C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Molecule Weight
362.36524.52
Canonical Smiles
C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O
Herb Alias Names
50932-19-9[(1aS)-6alpha-[[(E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1a,1balpha,2,5aalpha,6,6abeta-hexahydro-1a-hydroxymethyloxireno[4,5]cyclopenta[1,2-c]pyran-2alpha-yl]beta-D-glucopyranoside[(1S,2S,4S,5S,6R,10S)-2-(Hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateCHEBI:69799DTXSID901318249HY-N1094AKOS040740529FS-9941NCGC00385664-01
Molecular Weight
524.150
Molecular Weight
524.47
Molecular Formula
C24H28O13
Molecular Formula
C24H28O13
Molecular Formula
C24H28O13
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.878
Quantitative Estimate Of Drug Likeness（Qed）
0.090