ITCMDBv1
IngredientID 39973

(1s,2r,4r)-p-menth-8-ene-2,10-diol2-o-beta-d-glucopyranoside

C16H28O7

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39973
Core Entity Id
78460
Source Entity Count
1
Preferred Name
(1s,2r,4r)-p-menth-8-ene-2,10-diol2-o-beta-d-glucopyranoside
Name En
Pubchem Id
11024065
Smiles Canonical
CC1CCC(CC1OC2C(C(C(C(O2)CO)O)O)O)C(=C)CO
Molecular Formula
C16H28O7
Molecular Weight
332.3930
Inchikey
QWBJNLICFDXNJB-JLOIDLHNSA-N
Inchi
InChI=1S/C16H28O7/c1-8-3-4-10(9(2)6-17)5-11(8)22-16-15(21)14(20)13(19)12(7-18)23-16/h8,10-21H,2-7H2,1H3/t8-,10+,11+,12+,13+,14-,15+,16+/m0/s1
Isomeric Smiles
C[C@H]1CC[C@H](C[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=C)CO
Cas Id
Ob Score
Mol Logp
-0.8438
Num H Donors
5
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.4160
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(1s,2r,4r)-p-menth-8-ene-2,10-diol2-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,2r,4r)-p-menth-8-ene-2,10-diol2-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,2S,5R)-5-[1-(Hydroxymethyl)ethenyl]-2-methylcyclohexyl I(2)-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,5R)-5-[1-(Hydroxymethyl)ethenyl]-2-methylcyclohexyl I(2)-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
402593-53-7
Role
alias
Source
HERB_v2
Preferred
No
Name
402593-53-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601138082
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601138082
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2S,5R)-5-[1-(Hydroxymethyl)ethenyl]-2-methylcyclohexyl I(2)-D-glucopyranoside402593-53-7DTXSID601138082

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003210
Npass
NPC161715
Tcmid
13745
Pub Chem
11024065

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C16H28O7/c1-8-3-4-10(9(2)6-17)5-11(8)22-16-15(21)14(20)13(19)12(7-18)23-16/h8,10-21H,2-7H2,1H3/t8-,10+,11+,12+,13+,14-,15+,16+/m0/s1
Mol Wt
332.3930000000001
Mol Log P
-0.8437999999999994
In Ch Ikey
QWBJNLICFDXNJB-JLOIDLHNSA-N
Num Hdonors
5
Drug Likeness
0.416
Num Hacceptors
7
Isomeric Smiles
C[C@H]1CC[C@H](C[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=C)CO
Canonical Smiles
CC1CCC(CC1OC2C(C(C(C(O2)CO)O)O)O)C(=C)CO
Herb Alias Names
DTXSID601138082402593-53-7(1R,2S,5R)-5-[1-(Hydroxymethyl)ethenyl]-2-methylcyclohexyl I(2)-D-glucopyranoside
Molecular Formula
C16H28O7
Num Rotatable Bonds
5