IngredientID 9381

Aceroside b1

C25H32O8

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9381
Core Entity Id: 13594
Source Entity Count: 1
Preferred Name: Aceroside b1
Name En
Pubchem Id: 10863488
Smiles Canonical: C1CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CCC(C1)O)OC4C(C(C(C(O4)CO)O)O)O
Molecular Formula: C25H32O8
Molecular Weight: 460.5230
Inchikey: JTRDCQXYJNZURE-SQESJSQNSA-N
Inchi: InChI=1S/C25H32O8/c26-14-21-22(28)23(29)24(30)25(33-21)32-19-12-8-16-5-9-17(27)4-2-1-3-15-6-10-18(11-7-15)31-20(19)13-16/h6-8,10-13,17,21-30H,1-5,9,14H2/t17-,21-,22-,23+,24-,25-/m1/s1
Isomeric Smiles: C1CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CC[C@@H](C1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id
Ob Score
Mol Logp: 1.6775
Num H Donors: 5
Num H Acceptors: 8
Num Rotatable Bonds: 3
Drug Likeness: 0.4680
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Aceroside B1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Aceroside B1

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Aceroside b1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Aceroside b1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

毛果槭

Role

TCM_name

Source

TCMBank

Preferred

Name

MAO GUO QI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Nikoo Maple

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(((10R)-10-hydroxy-2-oxatricyclo(13.2.2.13,7)icosa-1(17),3,5,7(20),15,18-hexaen-4-yl)oxy)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-10-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl]oxy]oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

497178-52-6

Role

alias

Source

itcmdb_public

Preferred

Name

497178-52-6

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1778761

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1778761

Role

alias

Source

HERB_v2

Preferred

Name

Aceroside B2

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Aceroside b2

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

aceroside b2

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[[(10S)-10-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl]oxy]oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

497178-62-8

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

毛果槭MAO GUO QINikoo Maple(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(((10R)-10-hydroxy-2-oxatricyclo(13.2.2.13,7)icosa-1(17),3,5,7(20),15,18-hexaen-4-yl)oxy)oxane-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-10-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl]oxy]oxane-3,4,5-triol497178-52-6CHEMBL1778761Aceroside B2(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[[(10S)-10-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl]oxy]oxane-3,4,5-triol497178-62-8

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN014382HBIN014383

Npass

NPC145419NPC279269

Tcmid

103104

Pub Chem

1086348811015986

Tcmbank

TCMBANKIN040204TCMBANKIN049946

Etcm Ingredient

Aceroside B1Aceroside B2

Itcmdb Generated

ITX-INGREDIENT-178847301B58ITX-INGREDIENT-0D79FA041540

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C25H32O8/c26-14-21-22(28)23(29)24(30)25(33-21)32-19-12-8-16-5-9-17(27)4-2-1-3-15-6-10-18(11-7-15)31-20(19)13-16/h6-8,10-13,17,21-30H,1-5,9,14H2/t17-,21-,22-,23+,24-,25-/m1/s1

Mol Wt

460.5230000000001

Smiles

C1CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CCC(C1)O)OC4C(C(C(C(O4)CO)O)O)O

Mol Log P

1.677500000000001

In Ch Ikey

JTRDCQXYJNZURE-SQESJSQNSA-N

Tcm Name

毛果槭

Tcm Name2

MAO GUO QI

Mol2 Path

/TCM_database/2007_3d_all/00103.mol2

Reference

4304

Num Hdonors

Tcm Name En

Nikoo Maple

Drug Likeness

0.468

Num Hacceptors

Isomeric Smiles

C1CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CC[C@@H](C1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

Canonical Smiles

C1CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CCC(C1)O)OC4C(C(C(C(O4)CO)O)O)O

Herb Alias Names

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-10-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl]oxy]oxane-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(((10R)-10-hydroxy-2-oxatricyclo(13.2.2.13,7)icosa-1(17),3,5,7(20),15,18-hexaen-4-yl)oxy)oxane-3,4,5-triolCHEMBL1778761497178-52-6

Molecular Weight

460.210

Molecular Weight

460.5 g/mol

Molecular Formula

C25H32O8

Molecular Formula

C25H32O8

Molecular Formula

C25H32O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.942

Quantitative Estimate Of Drug Likeness（Qed）

0.468