IngredientID 25279

Lysidiside a

C17H24O9

Relationship Network

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Herb: 4Ingredient: 1Target: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25279
Core Entity Id: 31290
Source Entity Count: 1
Preferred Name: Lysidiside a
Name En
Pubchem Id: 11485574
Smiles Canonical: CC(C)CC(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)O
Molecular Formula: C17H24O9
Molecular Weight: 372.3700
Inchikey: SYVLRDXITUYNAK-USACIQFYSA-N
Inchi: InChI=1S/C17H24O9/c1-7(2)3-9(20)13-10(21)4-8(19)5-11(13)25-17-16(24)15(23)14(22)12(6-18)26-17/h4-5,7,12,14-19,21-24H,3,6H2,1-2H3/t12-,14-,15+,16-,17-/m1/s1
Isomeric Smiles: CC(C)CC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -0.4947
Num H Donors: 6
Num H Acceptors: 9
Num Rotatable Bonds: 6
Drug Likeness: 0.3620
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Lysidiside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Lysidiside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Lysidiside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Lysidiside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

异花木兰

Role

TCM_name

Source

TCMBank

Preferred

Name

YI HUA MU LAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Different-flowered Indigo

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1-(3-methylbutyryl)-phloroglucinol-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

1-(3-methylbutyryl)-phloroglucinol-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

1-[(3-methylbutanoyl)phloroglucinyl]-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

1-[(3-methylbutanoyl)phloroglucinyl]-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one

Role

alias

Source

HERB_v2

Preferred

Name

2-beta-D-glucopyranosyloxy-4,6-dihydroxyisovalerophenone

Role

alias

Source

itcmdb_public

Preferred

Name

2-beta-D-glucopyranosyloxy-4,6-dihydroxyisovalerophenone

Role

alias

Source

HERB_v2

Preferred

Name

3,5-Dihydroxy-2-(3-methylbutanoyl)phenyl beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

3,5-Dihydroxy-2-(3-methylbutanoyl)phenyl beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50260072

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50260072

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:66073

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:66073

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL484029

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL484029

Role

alias

Source

itcmdb_public

Preferred

Name

Q27134585

Role

alias

Source

HERB_v2

Preferred

Name

Q27134585

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

异花木兰YI HUA MU LANDifferent-flowered Indigo1-(3-methylbutyryl)-phloroglucinol-glucopyranoside1-[(3-methylbutanoyl)phloroglucinyl]-beta-D-glucopyranoside1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one2-beta-D-glucopyranosyloxy-4,6-dihydroxyisovalerophenone3,5-Dihydroxy-2-(3-methylbutanoyl)phenyl beta-D-glucopyranosideBDBM50260072CHEBI:66073CHEMBL484029Q27134585

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN034038

Npass

NPC190217

Tcmid

13254

Pub Chem

11485574

Tcmbank

TCMBANKIN044019

Etcm Ingredient

Lysidiside A

Itcmdb Generated

ITX-INGREDIENT-FEA6B189E860

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C17H24O9/c1-7(2)3-9(20)13-10(21)4-8(19)5-11(13)25-17-16(24)15(23)14(22)12(6-18)26-17/h4-5,7,12,14-19,21-24H,3,6H2,1-2H3/t12-,14-,15+,16-,17-/m1/s1

Mol Wt

372.3700000000001

Mol Log P

-0.4947000000000004

In Ch Ikey

SYVLRDXITUYNAK-USACIQFYSA-N

Tcm Name

异花木兰

Tcm Name2

YI HUA MU LAN

Mol2 Path

/TCM_database/2007_3d_all/13261.mol2

Reference

4086, 4442, 4778

Num Hdonors

Tcm Name En

Different-flowered Indigo

Drug Likeness

0.362

Num Hacceptors

Isomeric Smiles

CC(C)CC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

Canonical Smiles

CC(C)CC(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)O

Herb Alias Names

CHEMBL4840291-[(3-methylbutanoyl)phloroglucinyl]-beta-D-glucopyranosideCHEBI:660732-beta-D-glucopyranosyloxy-4,6-dihydroxyisovalerophenone3,5-Dihydroxy-2-(3-methylbutanoyl)phenyl beta-D-glucopyranosideBDBM502600721-(3-methylbutyryl)-phloroglucinol-glucopyranosideQ271345851-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one

Molecular Weight

372.140

Molecular Weight

372.4 g/mol

Molecular Formula

C17H24O9

Molecular Formula

C17H24O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.011

Quantitative Estimate Of Drug Likeness（Qed）

0.362