ITCMDBv1
IngredientID 39989

(1s,2s,4r,8r)-p-menthane-1,2,8,9-tetrol 2-o-beta-d-glucopyranoside

C16H30O9

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39989
Core Entity Id
78637
Source Entity Count
1
Preferred Name
(1s,2s,4r,8r)-p-menthane-1,2,8,9-tetrol 2-o-beta-d-glucopyranoside
Name En
Pubchem Id
10904630
Smiles Canonical
CC1(CCC(CC1OC2C(C(C(C(O2)CO)O)O)O)C(C)(CO)O)O
Molecular Formula
C16H30O9
Molecular Weight
366.4070
Inchikey
HKSOQIVAOUMKMF-YOPUQRQPSA-N
Inchi
InChI=1S/C16H30O9/c1-15(22)4-3-8(16(2,23)7-18)5-10(15)25-14-13(21)12(20)11(19)9(6-17)24-14/h8-14,17-23H,3-7H2,1-2H3/t8-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1
Isomeric Smiles
C[C@@]1(CC[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)O)O
Cas Id
Ob Score
Mol Logp
-2.5341
Num H Donors
7
Num H Acceptors
9
Num Rotatable Bonds
5
Drug Likeness
0.2780
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(1s,2s,4r,8r)-p-menthane-1,2,8,9-tetrol 2-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,2s,4r,8r)-p-menthane-1,2,8,9-tetrol 2-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1S,2S,5R)-5-[(1R)-1,2-Dihydroxy-1-methylethyl]-2-hydroxy-2-methylcyclohexyl I(2)-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,5R)-5-[(1R)-1,2-Dihydroxy-1-methylethyl]-2-hydroxy-2-methylcyclohexyl I(2)-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
402593-52-6
Role
alias
Source
HERB_v2
Preferred
No
Name
402593-52-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501116405
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501116405
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1s,2s,4r,8s)-p-menthane-1,2,8,9-tetrol 2-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(1S,2S,5R)-5-[(1R)-1,2-Dihydroxy-1-methylethyl]-2-hydroxy-2-methylcyclohexyl I(2)-D-glucopyranoside402593-52-6DTXSID501116405(1s,2s,4r,8s)-p-menthane-1,2,8,9-tetrol 2-o-beta-d-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003228HBIN003230
Npass
NPC157364NPC43551
Tcmid
1373013731
Pub Chem
1090463011024949

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C16H30O9/c1-15(22)4-3-8(16(2,23)7-18)5-10(15)25-14-13(21)12(20)11(19)9(6-17)24-14/h8-14,17-23H,3-7H2,1-2H3/t8-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1
Mol Wt
366.4070000000001
Mol Log P
-2.534099999999997
In Ch Ikey
HKSOQIVAOUMKMF-YOPUQRQPSA-N
Num Hdonors
7
Drug Likeness
0.278
Num Hacceptors
9
Isomeric Smiles
C[C@@]1(CC[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)O)O
Canonical Smiles
CC1(CCC(CC1OC2C(C(C(C(O2)CO)O)O)O)C(C)(CO)O)O
Herb Alias Names
DTXSID501116405402593-52-6(1S,2S,5R)-5-[(1R)-1,2-Dihydroxy-1-methylethyl]-2-hydroxy-2-methylcyclohexyl I(2)-D-glucopyranoside
Molecular Formula
C16H30O9
Num Rotatable Bonds
5