IngredientID 40055

(1's,6'r)-8'-hydroxyabscisicacid beta-d-glucoside

C20H28O10

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 40055
Core Entity Id: 79593
Source Entity Count: 1
Preferred Name: (1's,6'r)-8'-hydroxyabscisicacid beta-d-glucoside
Name En
Pubchem Id: 101731602
Smiles Canonical: CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)OC2C(C(C(C(O2)CO)O)O)O
Molecular Formula: C20H28O10
Molecular Weight: 428.4340
Inchikey: NDFUYJPVVCJYNZ-MVIFEUJBSA-N
Inchi: InChI=1S/C20H28O10/c1-10(6-14(23)24)4-5-20(28)11(2)7-12(22)8-19(20,3)30-18-17(27)16(26)15(25)13(9-21)29-18/h4-7,13,15-18,21,25-28H,8-9H2,1-3H3,(H,23,24)/b5-4+,10-6-/t13-,15-,16+,17-,18+,19-,20+/m1/s1
Isomeric Smiles: CC1=CC(=O)CC(C1(/C=C/C(=C/C(=O)O)/C)O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -0.9535
Num H Donors: 6
Num H Acceptors: 9
Num Rotatable Bonds: 6
Drug Likeness: 0.2130
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(1'S,6'R)-8'-Hydroxyabscisic acid -beta-D-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(1's,6'r)-8'-hydroxyabscisic acid-beta-d-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(1's,6'r)-8'-hydroxyabscisicacid beta-d-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2E,4E)-5-[1-hydroxy-2,6-dimethyl-4-oxo-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2E,4E)-5-[1-hydroxy-2,6-dimethyl-4-oxo-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

711029-32-2

Role

alias

Source

HERB_v2

Preferred

Name

711029-32-2

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040734480

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040734480

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:181513

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:181513

Role

alias

Source

itcmdb_public

Preferred

Name

Compound NP-015948

Role

alias

Source

HERB_v2

Preferred

Name

Compound NP-015948

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00385814-01

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00385814-01

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00385814-01_C21H30O10_(2E,4E)-5-{6-[(beta-D-Glucopyranosyloxy)methyl]-1-hydroxy-2,6-dimethyl-4-oxo-2-cyclohexen-1-yl}-3-methyl-2,4-pentadienoic acid

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00385814-01_C21H30O10_(2E,4E)-5-{6-[(beta-D-Glucopyranosyloxy)methyl]-1-hydroxy-2,6-dimethyl-4-oxo-2-cyclohexen-1-yl}-3-methyl-2,4-pentadienoic acid

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(1'S,6'R)-8'-Hydroxyabscisic acid -beta-D-glucoside(1's,6'r)-8'-hydroxyabscisic acid-beta-d-glucoside(2E,4E)-5-[1-hydroxy-2,6-dimethyl-4-oxo-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid711029-32-2AKOS040734480CHEBI:181513Compound NP-015948NCGC00385814-01NCGC00385814-01_C21H30O10_(2E,4E)-5-{6-[(beta-D-Glucopyranosyloxy)methyl]-1-hydroxy-2,6-dimethyl-4-oxo-2-cyclohexen-1-yl}-3-methyl-2,4-pentadienoic acid

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN003318HBIN003319

Tcmid

424309747

Pub Chem

10173160245783222

Etcm Ingredient

(1'S,6'R)-8'-Hydroxyabscisic acid -beta-D-glucoside

Itcmdb Generated

ITX-INGREDIENT-784D81F3D5C8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C20H28O10/c1-10(6-14(23)24)4-5-20(28)11(2)7-12(22)8-19(20,3)30-18-17(27)16(26)15(25)13(9-21)29-18/h4-7,13,15-18,21,25-28H,8-9H2,1-3H3,(H,23,24)/b5-4+,10-6-/t13-,15-,16+,17-,18+,19-,20+/m1/s1InChI=1S/C21H30O10/c1-11(6-15(24)25)4-5-21(29)12(2)7-13(23)8-20(21,3)10-30-19-18(28)17(27)16(26)14(9-22)31-19/h4-7,14,16-19,22,26-29H,8-10H2,1-3H3,(H,24,25)/b5-4+,11-6+/t14-,16-,17+,18-,19-,20?,21?/m1/s1

Mol Wt

428.4340000000001442.4610000000002

Mol Log P

-0.9534999999999987-1.201099999999999

In Ch Ikey

NDFUYJPVVCJYNZ-MVIFEUJBSA-NZGQDUNIVNOZHDN-QSRRCLCGSA-N

Num Hdonors

Drug Likeness

0.2130.223

Num Hacceptors

Isomeric Smiles

CC1=CC(=O)CC(C1(/C=C/C(=C/C(=O)O)/C)O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OCC1=CC(=O)C[C@@]([C@@]1(/C=C/C(=C\C(=O)O)/C)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

Canonical Smiles

CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)COC2C(C(C(C(O2)CO)O)O)OCC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)OC2C(C(C(C(O2)CO)O)O)O

Molecular Weight

442.180

Molecular Formula

C21H30O10

Molecular Formula

C20H28O10C21H30O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.057

Quantitative Estimate Of Drug Likeness（Qed）

0.213