IngredientID 13297

Byzantionoside b

C19H32O7

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13297
Core Entity Id: 17948
Source Entity Count: 1
Preferred Name: Byzantionoside b
Name En
Pubchem Id: 14135395
Smiles Canonical: CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C
Molecular Formula: C19H32O7
Molecular Weight: 372.4580
Inchikey: NYLNHNDMNOPWAZ-ZLEFDVGRSA-N
Inchi: InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13+,14-,15-,16+,17-,18-/m1/s1
Isomeric Smiles: CC1=CC(=O)CC([C@H]1CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C
Cas Id
Ob Score
Mol Logp: 0.5331
Num H Donors: 4
Num H Acceptors: 7
Num Rotatable Bonds: 6
Drug Likeness: 0.5370
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Byzantionoside B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Byzantionoside B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Byzantionoside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Byzantionoside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

长胡椒

Role

TCM_name

Source

TCMBank

Preferred

Name

CHANG HU JIAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

(+)-Byzantionoside B

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Byzantionoside B

Role

alias

Source

itcmdb_public

Preferred

Name

(4R)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one

Role

alias

Source

HERB_v2

Preferred

Name

(4R)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

135820-80-3

Role

alias

Source

HERB_v2

Preferred

Name

135820-80-3

Role

alias

Source

itcmdb_public

Preferred

Name

6C3V404S0G

Role

alias

Source

itcmdb_public

Preferred

Name

6C3V404S0G

Role

alias

Source

HERB_v2

Preferred

Name

Blumel C glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Blumel C glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Blumenol C beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Blumenol C beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Blumenol C glucoside

Role

alias

Source

HERB_v2

Preferred

Name

BlumenolCGlucoside

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-6C3V404S0G

Role

alias

Source

HERB_v2

Preferred

Name

UNII-6C3V404S0G

Role

alias

Source

itcmdb_public

Preferred

Name

Blumenol cglucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

blumenol c glucoside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

长胡椒CHANG HU JIAO(+)-Byzantionoside B(4R)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one135820-80-36C3V404S0GBlumel C glucosideBlumenol C beta-D-glucopyranosideBlumenol C glucosideBlumenolCGlucosideUNII-6C3V404S0GBlumenol cglucoside

Cross References

Trusted external identifiers retained for this final record.

Cas

62512-23-6

Herb

HBIN019197HBIN018687

Npass

NPC126791

Tcmid

28352522

Tcm Id

6153

Pub Chem

14135395133562831

Tcmbank

TCMBANKIN048301TCMBANKIN022139TCMBANKIN026035

Etcm Ingredient

Byzantionoside B

Itcmdb Generated

ITX-INGREDIENT-FE301F36EF9AITX-INGREDIENT-B67C51FB59CA

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13+,14-,15-,16+,17-,18-/m1/s1

Mol Wt

372.4580000000001

Smiles

CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C

Mol Log P

0.5330999999999999

In Ch Ikey

NYLNHNDMNOPWAZ-ZLEFDVGRSA-N

Tcm Name

长胡椒

Tcm Name2

CHANG HU JIAO

Mol2 Path

/TCM_database/2007_3d_all/02835.mol2

Reference

4239

Num Hdonors

Tcm Name En

Srilanka Glochidion

Drug Likeness

0.537

Num Hacceptors

Isomeric Smiles

CC1=CC(=O)CC([C@H]1CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C

Canonical Smiles

CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C

Herb Alias Names

Blumenol C glucoside135820-80-3(+)-Byzantionoside BBlumenolCGlucosideUNII-6C3V404S0GBlumenol C beta-D-glucopyranoside6C3V404S0G(4R)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-oneBlumel C glucoside

Molecular Weight

372.210

Molecular Weight

372.5 g/mol

Molecular Formula

C19H32O7

Molecular Formula

C19H32O7

Molecular Formula

C19H32O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.014

Quantitative Estimate Of Drug Likeness（Qed）

0.507