IngredientID 39971
(1s,2r,4r)-p-menth-5-ene-1,2-diol 1-o-beta-d-glu-copyranoside
C16H28O7
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
- 39971
- Core Entity Id
- 78437
- Source Entity Count
- 1
- Preferred Name
- (1s,2r,4r)-p-menth-5-ene-1,2-diol 1-o-beta-d-glu-copyranoside
- Name En
- Pubchem Id
- 11759368
- Smiles Canonical
- CC(C)C1CC(C(C=C1)(C)OC2C(C(C(C(O2)CO)O)O)O)O
- Molecular Formula
- C16H28O7
- Molecular Weight
- 332.3930
- Inchikey
- XRDWIDJQBPMTAE-SWZHBTMOSA-N
- Inchi
- InChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,11(18)6-9)23-15-14(21)13(20)12(19)10(7-17)22-15/h4-5,8-15,17-21H,6-7H2,1-3H3/t9-,10-,11-,12-,13+,14-,15+,16+/m1/s1
- Isomeric Smiles
- CC(C)[C@H]1C[C@H]([C@@](C=C1)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.8454
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1s,2r,4r)-p-menth-5-ene-1,2-diol 1-o-beta-d-glu-copyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,2r,4r)-p-menth-5-ene-1,2-diol 1-o-beta-d-glu-copyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003208
Tcmid
13743
Pub Chem
11759368
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,11(18)6-9)23-15-14(21)13(20)12(19)10(7-17)22-15/h4-5,8-15,17-21H,6-7H2,1-3H3/t9-,10-,11-,12-,13+,14-,15+,16+/m1/s1
Mol Wt
332.393
Mol Log P
-0.8453999999999993
In Ch Ikey
XRDWIDJQBPMTAE-SWZHBTMOSA-N
Num Hdonors
5
Drug Likeness
0.426
Num Hacceptors
7
Isomeric Smiles
CC(C)[C@H]1C[C@H]([C@@](C=C1)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Canonical Smiles
CC(C)C1CC(C(C=C1)(C)OC2C(C(C(C(O2)CO)O)O)O)O
Molecular Formula
C16H28O7
Num Rotatable Bonds
4