IngredientID 39977
(1s,2r,4s)-p-menth-5-ene-1,2,4-triol 2-o-beta-d-glucopyranoside
C16H28O8
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
- 39977
- Core Entity Id
- 78513
- Source Entity Count
- 1
- Preferred Name
- (1s,2r,4s)-p-menth-5-ene-1,2,4-triol 2-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 10871748
- Smiles Canonical
- CC(C)C1(CC(C(C=C1)(C)O)OC2C(C(C(C(O2)CO)O)O)O)O
- Molecular Formula
- C16H28O8
- Molecular Weight
- 348.3920
- Inchikey
- RLXDGIYECFLFIF-NEZUXOCLSA-N
- Inchi
- InChI=1S/C16H28O8/c1-8(2)16(22)5-4-15(3,21)10(6-16)24-14-13(20)12(19)11(18)9(7-17)23-14/h4-5,8-14,17-22H,6-7H2,1-3H3/t9-,10-,11-,12+,13-,14+,15+,16+/m1/s1
- Isomeric Smiles
- CC(C)[C@]1(C[C@H]([C@@](C=C1)(C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.7305
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1s,2r,4s)-p-menth-5-ene-1,2,4-triol 2-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,2r,4s)-p-menth-5-ene-1,2,4-triol 2-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003215
Tcmid
13762
Pub Chem
10871748
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H28O8/c1-8(2)16(22)5-4-15(3,21)10(6-16)24-14-13(20)12(19)11(18)9(7-17)23-14/h4-5,8-14,17-22H,6-7H2,1-3H3/t9-,10-,11-,12+,13-,14+,15+,16+/m1/s1
Mol Wt
348.3920000000001
Mol Log P
-1.730499999999999
In Ch Ikey
RLXDGIYECFLFIF-NEZUXOCLSA-N
Num Hdonors
6
Drug Likeness
0.329
Num Hacceptors
8
Isomeric Smiles
CC(C)[C@]1(C[C@H]([C@@](C=C1)(C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Canonical Smiles
CC(C)C1(CC(C(C=C1)(C)O)OC2C(C(C(C(O2)CO)O)O)O)O
Molecular Formula
C16H28O8
Num Rotatable Bonds
4