IngredientID 31666

Regaloside f

C13H16O6

Relationship Network

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Herb: 2Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31666
Core Entity Id: 38386
Source Entity Count: 1
Preferred Name: Regaloside f
Name En
Pubchem Id: 101238264
Smiles Canonical: COC1=C(C=CC(=C1)C=CC(=O)OCC(CO)O)O
Molecular Formula: C13H16O6
Molecular Weight: 268.2650
Inchikey: QXRAHTFDPBQKIM-GFAPAMAISA-N
Inchi: InChI=1S/C13H16O6/c1-18-12-6-9(2-4-11(12)16)3-5-13(17)19-8-10(15)7-14/h2-6,10,14-16H,7-8H2,1H3/b5-3+/t10-/m0/s1
Isomeric Smiles: COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@H](CO)O)O
Cas Id: 120601-65-2
Ob Score: 13.7840
Mol Logp: -1.8654
Num H Donors: 3
Num H Acceptors: 11
Num Rotatable Bonds: 6
Drug Likeness: 0.1910
Polar Surface Area: 96.2000
Molecular Volume
Alogp

Names

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

Name

Regaloside F

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Regaloside F_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

1-o-coumaroylglycerol; (s,e)-form,3'-methoxy,3-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1-o-coumaroylglycerol; (s,e)-form,3'-methoxy,3-o-beta-d-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1-o-coumaroylglycerol; (s,e)-form,3'-methoxy,3-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Regaloside F

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Regaloside F

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Regaloside F

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Regaloside F_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Regaloside f

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Regaloside f

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Regaloside f_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Regaloside f_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

regaloside F_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

卷丹

Role

TCM_name

Source

TCMBank

Preferred

Name

JUAN DAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Tiger Lily

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1-feruloyl-sn-glycerol

Role

alias

Source

HERB_v2

Preferred

Name

1-feruloyl-sn-glycerol

Role

alias

Source

itcmdb_public

Preferred

Name

120601-65-2

Role

alias

Source

HERB_v2

Preferred

Name

120601-65-2

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040756544

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040756544

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0140213

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0140213

Role

alias

Source

HERB_v2

Preferred

Name

DA-67139

Role

alias

Source

HERB_v2

Preferred

Name

DA-67139

Role

alias

Source

itcmdb_public

Preferred

Name

E88782

Role

alias

Source

itcmdb_public

Preferred

Name

E88782

Role

alias

Source

HERB_v2

Preferred

Name

FS-7393

Role

alias

Source

HERB_v2

Preferred

Name

FS-7393

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N8155

Role

alias

Source

HERB_v2

Preferred

Name

HY-N8155

Role

alias

Source

itcmdb_public

Preferred

Name

regaloside f

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Regaloside F_Qt1-o-coumaroylglycerol; (s,e)-form,3'-methoxy,3-o-beta-d-glucopyranoside卷丹JUAN DANTiger Lily1-feruloyl-sn-glycerol120601-65-2AKOS040756544CS-0140213DA-67139E88782FS-7393HY-N8155

Cross References

Trusted external identifiers retained for this final record.

Cas

120601-65-2

Herb

HBIN002872HBIN041995HBIN041996

Tcmid

18560

Tcmsp

MOL009486MOL009487

Sym Map

SMIT10610SMIT10611

Tcm Id

9136

Pub Chem

10123826414284479

Tcmbank

TCMBANKIN005433TCMBANKIN031778TCMBANKIN038022

Etcm Ingredient

Regaloside F

Itcmdb Generated

ITX-INGREDIENT-A57A2B43FA3B

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C13H16O6/c1-18-12-6-9(2-4-11(12)16)3-5-13(17)19-8-10(15)7-14/h2-6,10,14-16H,7-8H2,1H3/b5-3+/t10-/m0/s1InChI=1S/C19H26O11/c1-27-13-6-10(2-4-12(13)22)3-5-15(23)28-8-11(21)9-29-19-18(26)17(25)16(24)14(7-20)30-19/h2-6,11,14,16-22,24-26H,7-9H2,1H3/b5-3+/t11-,14-,16-,17+,18-,19-/m1/s1

Mol Wt

268.2649999999999430.4060000000001

Cas Id

120601-65-2

Mol Log P

-1.8653999999999990.3103999999999996

Version

v1,v2

In Ch Ikey

QXRAHTFDPBQKIM-GFAPAMAISA-NZGENOXMVMATRDW-FSTLHUPISA-N

Ob Score

13.78413.7841513.784150314.17587914.1758790814.176

Suppress

Tcm Name

卷丹

Tcm Name2

JUAN DAN

Mol2 Path

/TCM_database/2007_3d_all/18575.mol2

Reference

660, 1521

Num Hdonors

Tcm Name En

Tiger Lily

Drug Likeness

0.1910.507

Num Hacceptors

116

Isomeric Smiles

COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@H](CO)O)OCOC1=C(C=CC(=C1)/C=C/C(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

Molecule Weight

268.29430.45

Canonical Smiles

COC1=C(C=CC(=C1)C=CC(=O)OCC(CO)O)OCOC1=C(C=CC(=C1)C=CC(=O)OCC(COC2C(C(C(C(O2)CO)O)O)O)O)O

Molecular Weight

430.150

Molecular Weight

430.4

Molecular Formula

C19H26O11

Molecular Formula

C19H26O11

Molecular Formula

C13H16O6C19H26O11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.010

Quantitative Estimate Of Drug Likeness（Qed）

0.191