IngredientID 39865
(1r,2r)-methyl-5'-hydroxyjasmonate 5'-o-beta-d-glucopyranoside
C19H30O9
Relationship Network
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39865
- Core Entity Id
- 77155
- Source Entity Count
- 1
- Preferred Name
- (1r,2r)-methyl-5'-hydroxyjasmonate 5'-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 11784401
- Smiles Canonical
- COC(=O)CC1CCC(=O)C1CC=CCCOC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C19H30O9
- Molecular Weight
- 402.4400
- Inchikey
- AJWIFVNLXHFTFD-AHXFZLPISA-N
- Inchi
- InChI=1S/C19H30O9/c1-26-15(22)9-11-6-7-13(21)12(11)5-3-2-4-8-27-19-18(25)17(24)16(23)14(10-20)28-19/h2-3,11-12,14,16-20,23-25H,4-10H2,1H3/b3-2-/t11-,12-,14-,16-,17+,18-,19-/m1/s1
- Isomeric Smiles
- COC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7023
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1R,2R)-Methyl-5'-hydroxyjasmonate 5'-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1r,2r)-methyl-5'-hydroxyjasmonate 5'-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,2r)-methyl-5'-hydroxyjasmonate 5'-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(1R,2R)-Methyl-5'-hydroxyjasmonate 5'-O--beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003068
Npass
NPC199526
Tcmid
14502
Pub Chem
11784401
Etcm Ingredient
(1R,2R)-Methyl-5'-hydroxyjasmonate 5'-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-D99FB93D9D70
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H30O9/c1-26-15(22)9-11-6-7-13(21)12(11)5-3-2-4-8-27-19-18(25)17(24)16(23)14(10-20)28-19/h2-3,11-12,14,16-20,23-25H,4-10H2,1H3/b3-2-/t11-,12-,14-,16-,17+,18-,19-/m1/s1
Mol Wt
402.4400000000001
Mol Log P
-0.702299999999999
In Ch Ikey
AJWIFVNLXHFTFD-AHXFZLPISA-N
Num Hdonors
4
Drug Likeness
0.224
Num Hacceptors
9
Isomeric Smiles
COC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical Smiles
COC(=O)CC1CCC(=O)C1CC=CCCOC2C(C(C(C(O2)CO)O)O)O
Molecular Weight
402.190
Molecular Formula
C19H30O9
Molecular Formula
C19H30O9
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.159
Quantitative Estimate Of Drug Likeness（Qed）
0.224