IngredientID 24858

Loniceracetalide a

C21H32O11

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24858
Core Entity Id: 30825
Source Entity Count: 1
Preferred Name: Loniceracetalide a
Name En
Pubchem Id: 637857
Smiles Canonical: CC1C(OC(O1)CC2C(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)C=C)C
Molecular Formula: C21H32O11
Molecular Weight: 460.4760
Inchikey: FYLXQAYYBFZLSK-NQMWKHINSA-N
Inchi: InChI=1S/C21H32O11/c1-5-11-12(6-15-29-9(2)10(3)30-15)13(19(26)27-4)8-28-20(11)32-21-18(25)17(24)16(23)14(7-22)31-21/h5,8-12,14-18,20-25H,1,6-7H2,2-4H3/t9-,10+,11-,12+,14-,15?,16-,17+,18-,20+,21+/m1/s1
Isomeric Smiles: C[C@@H]1[C@@H](OC(O1)C[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)C
Cas Id
Ob Score: 28.2892
Mol Logp: -0.8255
Num H Donors: 4
Num H Acceptors: 11
Num Rotatable Bonds: 7
Drug Likeness: 0.2780
Polar Surface Area: 153.0000
Molecular Volume: 305.0000
Alogp: -1.0000

Names

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

Name

Loniceracetalide A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Loniceracetalide A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Loniceracetalide A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Loniceracetalide a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Loniceracetalide a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

金银花(忍冬)

Role

TCM_name

Source

TCMBank

Preferred

Name

JIN YIN HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Honeysuckle

Role

TCM_name_en

Source

TCMBank

Preferred

Name

methyl (2S,3R,4S)-4-[[(4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (2S,3R,4S)-4-[[(4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (2S,3R,4S)-4-[[(4S,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (2S,3R,4S)-4-[[(4S,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

Loniceracetalides A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

金银花

Role

TCM_name

Source

TCMBank

Preferred

Name

Loniceracetalides B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Loniceracetalide B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Lonicera japonica

Role

TCM_name2

Source

TCMBank

Preferred

Name

Lonicera confuse

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

金银花(忍冬)JIN YIN HUAJapanese Honeysucklemethyl (2S,3R,4S)-4-[[(4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylatemethyl (2S,3R,4S)-4-[[(4S,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylateLoniceracetalides A金银花Loniceracetalides BLoniceracetalide BLonicera japonicaLonicera confuse2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN033536HBIN033538

Npass

NPC78750

Tcmid

12979129803146031461

Tcmsp

MOL003119MOL003121

Sym Map

SMIT05252SMIT05254SMIT16336SMIT16337SMIT19315

Pub Chem

637857

Tcmbank

TCMBANKIN013583TCMBANKIN004877TCMBANKIN018735TCMBANKIN022880TCMBANKIN060320TCMBANKIN055296

Etcm Ingredient

Loniceracetalide ALoniceracetalides ALoniceracetalides B

Itcmdb Generated

ITX-INGREDIENT-51D6FF75D67AITX-INGREDIENT-8C8F196B0E1FITX-INGREDIENT-8402AE7D7F8EITX-INGREDIENT-9288A7AF941CITX-INGREDIENT-21C18A188176ITX-INGREDIENT-D6540C4C49B5ITX-INGREDIENT-CB58867F36AFITX-INGREDIENT-C84EABEAD398

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-1

In Ch I

InChI=1S/C21H32O11/c1-5-11-12(6-15-29-9(2)10(3)30-15)13(19(26)27-4)8-28-20(11)32-21-18(25)17(24)16(23)14(7-22)31-21/h5,8-12,14-18,20-25H,1,6-7H2,2-4H3/t9-,10+,11-,12+,14-,15?,16-,17+,18-,20+,21+/m1/s1

Mol Wt

460.4760000000001

Smiles

[C@]1(C([H])([H])[H])(OC(C([H])([H])[C@@]2([H])[C@](C([H])=C([H])[H])([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)OC([H])=C2C(=O)OC([H])([H])[ H])([H])O[C@@]1(C([H])([H])[H])[H])[H]

37 Flag

C Count

Mol Log P

-0.8254999999999979

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

FYLXQAYYBFZLSK-NQMWKHINSA-N

Ob Score

28.2891566128.28915661;10.76936261

Suppress

Tcm Name

金银花(忍冬)

Tcm Name2

JIN YIN HUA

Mol2 Path

/TCM_database/2007_3d_all/12985.mol2

Reference

747

Num Hdonors

Tcm Name En

Japanese Honeysuckle

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.278

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Isomeric Smiles

C[C@@H]1[C@@H](OC(O1)C[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)C

Molecule Weight

460.53

Num H Acceptors

Canonical Smiles

CC1C(OC(O1)CC2C(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)C=C)C

Herb Alias Names

methyl (2S,3R,4S)-4-[[(4S,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylatemethyl (2S,3R,4S)-4-[[(4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Molecular Weight

460.190

Molecular Volume

305

Molecular Weight

460.5 g/mol

Molecular Formula

C21H32O11

Molecular Formula

C21H32O11

Molecular Formula

C21H32O11

Num Rotatable Bonds

Link Ingredient Id

5252.0

Num Rotatable Bonds

Molecular Polar Surface Area

153

Fda Maximum Daily Dose (Fdamdd)

0.135

Quantitative Estimate Of Drug Likeness（Qed）

0.278