ITCMDBv1
IngredientID 39996

(1s,2s,4r)-p-menth-8-ene-1,2-diol 2-o-beta-d-glu-copyranoside

C16H28O7

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39996
Core Entity Id
78714
Source Entity Count
1
Preferred Name
(1s,2s,4r)-p-menth-8-ene-1,2-diol 2-o-beta-d-glu-copyranoside
Name En
Pubchem Id
21630948
Smiles Canonical
CC1(C2CCC(O1)(C(C2)OC3C(C(C(C(O3)CO)O)O)O)C)C
Molecular Formula
C16H28O7
Molecular Weight
332.3930
Inchikey
NWZYTZHMCGWGOF-IWLBLEFSSA-N
Inchi
InChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3/t8-,9-,10+,11-,12+,13-,14+,16+/m1/s1
Isomeric Smiles
C[C@]12CC[C@H](C[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(O2)(C)C
Cas Id
Ob Score
Mol Logp
-0.4609
Num H Donors
4
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.5540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(1S,2S,4R)-p-Menth-8-ene-1,2-diol 2-O-β-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1s,2s,4r)-p-menth-8-ene-1,2-diol 2-o-beta-d-glu-copyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,2s,4r)-p-menth-8-ene-1,2-diol 2-o-beta-d-glu-copyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1s,2s,4r)-p-menth-8-ene-1,2-diol 2-o-β-d-glu-copyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
莳萝子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI LUO ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dill Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2R,4S)-2-Hydroxy-1,8-cineole -beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1r,2r,4s)-2-hydroxy-1,8-cineolebeta-d-glucopy-ranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,4S,6R)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-6-yl I(2)-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
155836-26-3
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801144899
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-epoxy-p-menthan-2-ol
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(1S,2S,4R)-p-Menth-8-ene-1,2-diol 2-O-β-D-glucopyranoside(1s,2s,4r)-p-menth-8-ene-1,2-diol 2-o-β-d-glu-copyranoside莳萝子SHI LUO ZIDill Fruit(1R,2R,4S)-2-Hydroxy-1,8-cineole -beta-D-glucopyranoside(1r,2r,4s)-2-hydroxy-1,8-cineolebeta-d-glucopy-ranoside(1R,4S,6R)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-6-yl I(2)-D-glucopyranoside155836-26-3DTXSID8011448991,8-epoxy-p-menthan-2-ol

Cross References

Trusted external identifiers retained for this final record.

Cas
155836-26-3
Herb
HBIN003054HBIN003234HBIN003051HBIN002127
Npass
NPC179725
Tcmid
13747412499906
Tcm Id
9456
Pub Chem
21630948100917677
Tcmbank
TCMBANKIN050508TCMBANKIN059529TCMBANKIN013933
Etcm Ingredient
(1S,2S,4R)-p-Menth-8-ene-1,2-diol 2-O-β-D-glucopyranoside(1R,2R,4S)-2-Hydroxy-1,8-cineole -beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-86D8093DCD5CITX-INGREDIENT-BDFC16CECA62ITX-INGREDIENT-3753AEA41FA0

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3/t8-,9-,10+,11-,12+,13-,14+,16+/m1/s1
Mol Wt
332.3930000000001
Smiles
CC1(C2CCC(O1)(C(C2)OC3C(C(C(C(O3)CO)O)O)O)C)C
Mol Log P
-0.4608999999999999
In Ch Ikey
NWZYTZHMCGWGOF-IWLBLEFSSA-N
Tcm Name
莳萝子
Tcm Name2
SHI LUO ZI
Mol2 Path
/TCM_database/2007_3d_all/13754.mol2
Reference
4153, 4177
Num Hdonors
4
Tcm Name En
Dill Fruit
Drug Likeness
0.554
Num Hacceptors
7
Isomeric Smiles
C[C@]12CC[C@H](C[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(O2)(C)C
Canonical Smiles
CC1(C2CCC(O1)(C(C2)OC3C(C(C(C(O3)CO)O)O)O)C)C
Molecular Weight
332.180
Molecular Weight
332.39
Molecular Formula
C16H28O7
Molecular Formula
C16H28O7
Molecular Formula
C16H28O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.042
Quantitative Estimate Of Drug Likeness（Qed）
0.432