IngredientID 6333

(4r)-3,5,5-trimethyl-4-[(e,3r)-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

C19H30O7

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Herb: 4Ingredient: 1Target: 7Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6333
Core Entity Id: 10219
Source Entity Count: 1
Preferred Name: (4r)-3,5,5-trimethyl-4-[(e,3r)-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
Name En
Pubchem Id: 9820702
Smiles Canonical: CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C
Molecular Formula: C19H30O7
Molecular Weight: 370.4420
Inchikey: SZOPSAFLRCYJCX-ITEOXOHJSA-N
Inchi: InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+/t11-,13+,14-,15-,16+,17-,18-/m1/s1
Isomeric Smiles: CC1=CC(=O)CC([C@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C
Cas Id
Ob Score: 12.7130
Mol Logp: 0.3091
Num H Donors: 4
Num H Acceptors: 7
Num Rotatable Bonds: 5
Drug Likeness: 0.5150
Polar Surface Area: 116.0000
Molecular Volume: 260.0000
Alogp: 0.0000

Names

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

Name

(4R)-3,5,5-Trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxybut-1-Enyl]Cyclohex-2-En-1-One

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(4R)-3,5,5-Trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxybut-1-Enyl]Cyclohex-2-En-1-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(4R)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(4r)-3,5,5-trimethyl-4-[(e,3r)-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(4r)-3,5,5-trimethyl-4-[(e,3r)-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(4R)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

(4R)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

(4R)-3,5,5-trimethyl-4-[(E,3R)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]but-1-enyl]-1-cyclohex-2-enone

Role

alias

Source

TCMBank

Preferred

Name

(6R,9R)-3-Oxo-??-ionol glucoside

Role

alias

Source

HERB_v2

Preferred

Name

(6R,9R)-3-Oxo-??-ionol glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

(6R,9R)-3-Oxo-alpha-ionol beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

(6R,9R)-3-Oxo-alpha-ionol beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

(6R,9R)-3-Oxo-alpha-ionol glucoside

Role

alias

Source

HERB_v2

Preferred

Name

(6R,9R)-3-Oxo-alpha-ionol glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

77699-19-5

Role

alias

Source

HERB_v2

Preferred

Name

77699-19-5

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040762620

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040762620

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50447852

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50447852

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3114752

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL3114752

Role

alias

Source

itcmdb_public

Preferred

Name

L44P5PQ3UZ

Role

alias

Source

HERB_v2

Preferred

Name

L44P5PQ3UZ

Role

alias

Source

itcmdb_public

Preferred

Name

Oxo-alpha-ionol glucoside, (6R,9R)-3-

Role

alias

Source

HERB_v2

Preferred

Name

Oxo-alpha-ionol glucoside, (6R,9R)-3-

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-L44P5PQ3UZ

Role

alias

Source

HERB_v2

Preferred

Name

UNII-L44P5PQ3UZ

Role

alias

Source

itcmdb_public

Preferred

Name

(6R,9R)-3-oxo-R-ionyl-9-O-glc

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

枇杷叶

Role

TCM_name

Source

TCMBank

Preferred

Name

PI PA YE

Role

TCM_name_en

Source

TCMBank

Preferred

Name

9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.止咳平喘药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(4R)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one(4R)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one(4R)-3,5,5-trimethyl-4-[(E,3R)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]but-1-enyl]-1-cyclohex-2-enone(6R,9R)-3-Oxo-??-ionol glucoside(6R,9R)-3-Oxo-alpha-ionol beta-D-glucoside(6R,9R)-3-Oxo-alpha-ionol glucoside77699-19-5AKOS040762620BDBM50447852CHEMBL3114752L44P5PQ3UZOxo-alpha-ionol glucoside, (6R,9R)-3-UNII-L44P5PQ3UZ(6R,9R)-3-oxo-R-ionyl-9-O-glc枇杷叶PI PA YE9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN010838

Npass

NPC2003

Tcmid

5209

Tcmsp

MOL010931

Sym Map

SMIT11894

Pub Chem

9820702

Tcmbank

TCMBANKIN001708TCMBANKIN036618

Etcm Ingredient

(6R,9R)-3-oxo-R-ionyl-9-O-glc

Itcmdb Generated

ITX-INGREDIENT-3D0185082309ITX-INGREDIENT-ECC7B7EC80C7

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+/t11-,13+,14-,15-,16+,17-,18-/m1/s1

Mol Wt

370.4420000000001

Smiles

C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(\C([H])=C([H])\[C@](O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])(C([H])([H])[H])[H])C(C([H])([H])[H])=C ([H])C1=O

37 Flag

C Count

Mol Log P

0.3091000000000002

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

SZOPSAFLRCYJCX-ITEOXOHJSA-N

Ob Score

12.71312.71305712.71305717

Suppress

Tcm Name

枇杷叶

Mol2 Path

/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/枇杷叶/structure/(6R,9R)-3-oxo-R-ionyl-9-O-glc.mol2

Num Hdonors

Tcm Name En

PI PA YE

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

3.止咳平喘药(11-11)

Num H Donors

Drug Likeness

0.515

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

cough-suppressing and panting-calming medicinal

Isomeric Smiles

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

Molecule Weight

370.49

Num H Acceptors

Canonical Smiles

CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C

Herb Alias Names

77699-19-5L44P5PQ3UZCHEMBL3114752(6R,9R)-3-Oxo-alpha-ionol glucosideUNII-L44P5PQ3UZBDBM50447852AKOS040762620(6R,9R)-3-Oxo-??-ionol glucosideOxo-alpha-ionol glucoside, (6R,9R)-3-(6R,9R)-3-Oxo-alpha-ionol beta-D-glucoside

Molecular Weight

370.200

Molecular Volume

260

Molecular Weight

370.49

Molecular Formula

C19H30O7

Molecular Formula

C19H30O7

Molecular Formula

C19H30O7

Num Rotatable Bonds

Molecular Polar Surface Area

116

Fda Maximum Daily Dose (Fdamdd)

0.320

Quantitative Estimate Of Drug Likeness（Qed）

0.555