IngredientID 24672

Linarionoside a

C19H34O7

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Herb: 7Ingredient: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24672
Core Entity Id: 30617
Source Entity Count: 1
Preferred Name: Linarionoside a
Name En
Pubchem Id: 11068789
Smiles Canonical: [C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C(C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])=C(C([H])([H])[H])C2([H])[H])[C@]( [H])(O[H])[C@@]1([H])O[H]
Molecular Formula: C19H34O7
Molecular Weight: 374.4740
Inchikey: UJRMJTIXXKZFGB-DGJKUZGGSA-N
Inchi: InChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12-,14-,15-,16+,17-,18-/m1/s1
Isomeric Smiles: CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@@H](C)O
Cas Id
Ob Score
Mol Logp: 0.4690
Num H Donors: 5
Num H Acceptors: 7
Num Rotatable Bonds: 6
Drug Likeness: 0.4290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Linarionoside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Linarionoside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Linarionoside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Linarionoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Linarionoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

海滨柳穿鱼;西洋参

Role

TCM_name

Source

TCMBank

Preferred

Name

HAI BIN LIU CHUAN YU;XI YANG SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Toadflax;American Ginseng

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R,4S,5S,6R)-2-((1R)-4-((3R)-3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R,4S,5S,6R)-2-((1R)-4-((3R)-3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

160169-57-3

Role

alias

Source

itcmdb_public

Preferred

Name

160169-57-3

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID301317055

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID301317055

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

海滨柳穿鱼;西洋参HAI BIN LIU CHUAN YU;XI YANG SHENJapanese Toadflax;American Ginseng(2R,3R,4S,5S,6R)-2-((1R)-4-((3R)-3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol160169-57-3DTXSID301317055

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN033288

Npass

NPC271132

Tcmid

1285035354

Sym Map

SMIT16305

Pub Chem

11068789

Tcmbank

TCMBANKIN053378

Etcm Ingredient

Linarionoside A

Itcmdb Generated

ITX-INGREDIENT-BDA4D13A3494ITX-INGREDIENT-F6A6E3588576

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12-,14-,15-,16+,17-,18-/m1/s1

Mol Wt

374.4740000000002

Smiles

[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C(C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])=C(C([H])([H])[H])C2([H])[H])[C@]( [H])(O[H])[C@@]1([H])O[H]

Mol Log P

0.4689999999999999

Version

v1,v2

In Ch Ikey

UJRMJTIXXKZFGB-DGJKUZGGSA-N

Suppress

Tcm Name

海滨柳穿鱼;西洋参

Tcm Name2

HAI BIN LIU CHUAN YU;XI YANG SHEN

Mol2 Path

/TCM_database/2003_3d_all/4914.mol2

Reference

445, 652

Num Hdonors

Tcm Name En

Japanese Toadflax;American Ginseng

Drug Likeness

0.429

Num Hacceptors

Isomeric Smiles

CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@@H](C)O

Canonical Smiles

CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)CCC(C)O

Herb Alias Names

160169-57-3(2R,3R,4S,5S,6R)-2-((1R)-4-((3R)-3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[(1R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolDTXSID301317055

Molecular Weight

374.230

Molecular Formula

C19H34O7

Molecular Formula

C19H34O7

Molecular Formula

C19H34O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.026

Quantitative Estimate Of Drug Likeness（Qed）

0.429