IngredientID 28747

Osthenol-7-o-beta-gentiobioside

C26H34O13

Relationship Network

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28747
Core Entity Id: 35138
Source Entity Count: 1
Preferred Name: Osthenol-7-o-beta-gentiobioside
Name En
Pubchem Id: 46173917
Smiles Canonical: CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C
Molecular Formula: C26H34O13
Molecular Weight: 554.5450
Inchikey: LCNBLLDTRINYAW-NXEOTYAVSA-N
Inchi: InChI=1S/C26H34O13/c1-11(2)3-6-13-14(7-4-12-5-8-17(28)39-24(12)13)36-26-23(34)21(32)19(30)16(38-26)10-35-25-22(33)20(31)18(29)15(9-27)37-25/h3-5,7-8,15-16,18-23,25-27,29-34H,6,9-10H2,1-2H3/t15-,16-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1
Isomeric Smiles: CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C
Cas Id
Ob Score
Mol Logp: -1.6954
Num H Donors: 7
Num H Acceptors: 13
Num Rotatable Bonds: 8
Drug Likeness: 0.1440
Polar Surface Area: 205.0000
Molecular Volume: 355.0000
Alogp: 0.0000

Names

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

Name

Osthenol-7-O-Beta-Gentiobioside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Osthenol-7-o-beta-gentiobioside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Osthenol-7-o-beta-gentiobioside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

osthenol-7-o-beta-gentiobioside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

8-(3-methylbut-2-enyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

8-(3-methylbut-2-enyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-2-one

Role

alias

Source

HERB_v2

Preferred

Name

C17476

Role

alias

Source

itcmdb_public

Preferred

Name

C17476

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:81118

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:81118

Role

alias

Source

itcmdb_public

Preferred

Name

Osthenol-7-O-beta-D-gentiobioside

Role

alias

Source

HERB_v2

Preferred

Name

Osthenol-7-O-beta-D-gentiobioside

Role

alias

Source

itcmdb_public

Preferred

Name

Q27155074

Role

alias

Source

itcmdb_public

Preferred

Name

Q27155074

Role

alias

Source

HERB_v2

Preferred

Name

osthenol-7-o-β-gentiobioside

Role

alias

Source

TCMBank

Preferred

Name

osthenol-7-O-beta -D-gentiobioside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

北沙蔘

Role

TCM_name

Source

TCMBank

Preferred

Name

Glehnia littoralis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

4.补阴药(17-17)

Role

level2_name

Source

TCMBank

Preferred

Name

yin-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

8-(3-methylbut-2-enyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-2-oneC17476CHEBI:81118Osthenol-7-O-beta-D-gentiobiosideQ27155074osthenol-7-o-β-gentiobiosideosthenol-7-O-beta -D-gentiobioside北沙蔘Glehnia littoralis13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN038383

Npass

NPC180028

Tcmid

1624723535

Sym Map

SMIT01791SMIT17021

Tcm Id

1864

Pub Chem

46173917

Tcmbank

TCMBANKIN012981TCMBANKIN035808

Etcm Ingredient

osthenol-7-O-beta -D-gentiobioside

Itcmdb Generated

ITX-INGREDIENT-20D0F750F3ECITX-INGREDIENT-750B7F4BF28A

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C26H34O13/c1-11(2)3-6-13-14(7-4-12-5-8-17(28)39-24(12)13)36-26-23(34)21(32)19(30)16(38-26)10-35-25-22(33)20(31)18(29)15(9-27)37-25/h3-5,7-8,15-16,18-23,25-27,29-34H,6,9-10H2,1-2H3/t15-,16-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1

Mol Wt

554.5450000000003

Smiles

CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C

37 Flag

C Count

Mol Log P

-1.695399999999998

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

LCNBLLDTRINYAW-NXEOTYAVSA-N

Suppress

Tcm Name

北沙蔘

Mol2 Path

/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/北沙蔘/Structure/3D/osthenol-7-O-beta -D-gentiobioside.mol2

Num Hdonors

Tcm Name En

Glehnia littoralis

Level1 Name

13.补虚药(60-62)

Level2 Name

4.补阴药(17-17)

Num H Donors

Drug Likeness

0.144

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

yin-tonifying medicinal

Isomeric Smiles

CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C

Num H Acceptors

Canonical Smiles

CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C

Herb Alias Names

Osthenol-7-O-beta-D-gentiobioside8-(3-methylbut-2-enyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-2-one8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-oneCHEBI:81118C17476Q27155074

Molecular Weight

554.200

Molecular Volume

355

Molecular Weight

554.5 g/mol

Molecular Formula

C26H34O13

Molecular Formula

C26H34O13

Molecular Formula

C26H34O13

Num Rotatable Bonds

Molecular Polar Surface Area

205

Fda Maximum Daily Dose (Fdamdd)

0.002

Quantitative Estimate Of Drug Likeness（Qed）

0.144