ITCMDBv1
IngredientID 29290

Peiminoside

C33H55NO7

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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
29290
Core Entity Id
35743
Source Entity Count
1
Preferred Name
Peiminoside
Name En
Pubchem Id
90479565
Smiles Canonical
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)C)O)O)O)C)O)(C)O
Molecular Formula
C33H55NO7
Molecular Weight
577.8030
Inchikey
URUQPTIFACBGBJ-FEILPARZSA-N
Inchi
InChI=1S/C33H55NO7/c1-16-5-8-27-33(4,39)23-7-6-19-20(22(23)15-34(27)14-16)12-24-21(19)13-26(35)25-11-18(9-10-32(24,25)3)41-31-30(38)29(37)28(36)17(2)40-31/h16-31,35-39H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21-,22-,23-,24-,25+,26-,27-,28+,29-,30+,31-,32+,33-/m0/s1
Isomeric Smiles
C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O)O)C)O)(C)O
Cas Id
Ob Score
2.2517
Mol Logp
2.5299
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
2
Drug Likeness
0.3180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Peiminoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Peiminoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Peiminoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Peiminoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Peiminoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
123937-51-9
Role
alias
Source
HERB_v2
Preferred
No
Name
123937-51-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
68YLZ7TYIC
Role
alias
Source
HERB_v2
Preferred
No
Name
68YLZ7TYIC
Role
alias
Source
itcmdb_public
Preferred
No
Name
Peimine 3-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Peimine 3-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27264283
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27264283
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-68YLZ7TYIC
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-68YLZ7TYIC
Role
alias
Source
itcmdb_public
Preferred
No
Name
Verticine 3-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Verticine 3-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Verticine 3-glucoside [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Verticine 3-glucoside [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,5alpha,6alpha)-6,20-dihydroxycevan-3-yl-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,5alpha,6alpha)-6,20-dihydroxycevan-3-yl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
peiminoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

123937-51-968YLZ7TYICPeimine 3-glucosideQ27264283UNII-68YLZ7TYICVerticine 3-glucosideVerticine 3-glucoside [MI]beta-D-Glucopyranoside, (3beta,5alpha,6alpha)-6,20-dihydroxycevan-3-yl-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039062
Tcmid
16763
Tcmsp
MOL004452
Sym Map
SMIT06373SMIT17121
Tcm Id
198620556
Pub Chem
90479565
Tcmbank
TCMBANKIN020120
Etcm Ingredient
Peiminoside
Itcmdb Generated
ITX-INGREDIENT-4D66B627B94B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C33H55NO7/c1-16-5-8-27-33(4,39)23-7-6-19-20(22(23)15-34(27)14-16)12-24-21(19)13-26(35)25-11-18(9-10-32(24,25)3)41-31-30(38)29(37)28(36)17(2)40-31/h16-31,35-39H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21-,22-,23-,24-,25+,26-,27-,28+,29-,30+,31-,32+,33-/m0/s1
Mol Wt
577.8030000000003
Smiles
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)C)O)O)O)C)O)(C)O
Mol Log P
2.529900000000003
Version
v1,v2
In Ch Ikey
URUQPTIFACBGBJ-FEILPARZSA-N
Ob Score
2.2516868942.2516872.252
Suppress
1
Num Hdonors
5
Drug Likeness
0.318
Num Hacceptors
8
Isomeric Smiles
C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O)O)C)O)(C)O
Molecule Weight
593.89
Canonical Smiles
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)C)O)O)O)C)O)(C)O
Herb Alias Names
Peimine 3-glucosideVerticine 3-glucosideVerticine 3-glucoside [MI]UNII-68YLZ7TYIC68YLZ7TYIC123937-51-9beta-D-Glucopyranoside, (3beta,5alpha,6alpha)-6,20-dihydroxycevan-3-yl-.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,5.ALPHA.,6.ALPHA.)-6,20-DIHYDROXYCEVAN-3-YL-Q27264283
Molecular Weight
593.390
Molecular Weight
577.8 g/mol
Molecular Formula
C33H55NO8
Molecular Formula
C33H55NO7
Molecular Formula
C33H55NO7
Num Rotatable Bonds
2
Link Ingredient Id
6373.0
Fda Maximum Daily Dose (Fdamdd)
0.252
Quantitative Estimate Of Drug Likeness（Qed）
0.269