IngredientID 36105

Uliginosin a

C28H36O8

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36105
Core Entity Id: 43322
Source Entity Count: 1
Preferred Name: Uliginosin a
Name En
Pubchem Id: 5315117
Smiles Canonical: CC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)CC=C(C)C)O
Molecular Formula: C28H36O8
Molecular Weight: 500.5880
Inchikey: RQHGFBDYTQNGHP-UHFFFAOYSA-N
Inchi: InChI=1S/C28H36O8/c1-12(2)9-10-15-22(31)16(24(33)18(23(15)32)20(29)13(3)4)11-17-25(34)19(21(30)14(5)6)27(36)28(7,8)26(17)35/h9,13-14,31-35H,10-11H2,1-8H3
Isomeric Smiles: CC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)CC=C(C)C)O
Cas Id
Ob Score
Mol Logp: 5.1515
Num H Donors: 5
Num H Acceptors: 8
Num Rotatable Bonds: 8
Drug Likeness: 0.1870
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Uliginosin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Uliginosin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Uliginosin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

湿生金丝桃

Role

TCM_name

Source

TCMBank

Preferred

Name

SHI SHENG JIN SI TAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Wetland St.John’swort*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

19809-78-0

Role

alias

Source

itcmdb_public

Preferred

Name

19809-78-0

Role

alias

Source

HERB_v2

Preferred

Name

2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-2-(2-methyl-1-oxopropyl)-6-((2,4,6-trihydroxy-3-(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxopropyl)phenyl)methyl)-

Role

alias

Source

HERB_v2

Preferred

Name

2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-2-(2-methyl-1-oxopropyl)-6-((2,4,6-trihydroxy-3-(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxopropyl)phenyl)methyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

3,5-Dihydroxy-4,4-dimethyl-2-(2-methyl-1-oxopropyl)-6-((2,4,6-trihydroxy-3-(3-methyl-2-butenyl)-5-(2-methyl-1-oxopropyl)phenyl)methyl)-2,5-cyclohexadien-1-one

Role

alias

Source

HERB_v2

Preferred

Name

3,5-dihydroxy-4,4-dimethyl-2-(2-methyl-1-oxopropyl)-6-[[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)-5-(2-methyl-1-oxopropyl)phenyl]methyl]-2,5-cyclohexadien-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL3483215

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL3483215

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-WPY2P733PC

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-WPY2P733PC

Role

alias

Source

HERB_v2

Preferred

Name

Uliginosin A [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

Uliginosin A [MI]

Role

alias

Source

HERB_v2

Preferred

Name

WPY2P733PC

Role

alias

Source

HERB_v2

Preferred

Name

WPY2P733PC

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

湿生金丝桃SHI SHENG JIN SI TAOWetland St.John’swort*19809-78-02,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-2-(2-methyl-1-oxopropyl)-6-((2,4,6-trihydroxy-3-(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxopropyl)phenyl)methyl)-3,5-Dihydroxy-4,4-dimethyl-2-(2-methyl-1-oxopropyl)-6-((2,4,6-trihydroxy-3-(3-methyl-2-butenyl)-5-(2-methyl-1-oxopropyl)phenyl)methyl)-2,5-cyclohexadien-1-one3,5-dihydroxy-4,4-dimethyl-2-(2-methyl-1-oxopropyl)-6-[[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)-5-(2-methyl-1-oxopropyl)phenyl]methyl]-2,5-cyclohexadien-1-one3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-oneSCHEMBL3483215UNII-WPY2P733PCUliginosin A [MI]WPY2P733PC

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN047480

Npass

NPC149168

Tcmid

22174

Tcm Id

24181290

Pub Chem

5315117

Tcmbank

TCMBANKIN041360

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C28H36O8/c1-12(2)9-10-15-22(31)16(24(33)18(23(15)32)20(29)13(3)4)11-17-25(34)19(21(30)14(5)6)27(36)28(7,8)26(17)35/h9,13-14,31-35H,10-11H2,1-8H3

Mol Wt

500.5880000000002

Mol Log P

5.151500000000006

In Ch Ikey

RQHGFBDYTQNGHP-UHFFFAOYSA-N

Tcm Name

湿生金丝桃

Tcm Name2

SHI SHENG JIN SI TAO

Mol2 Path

/TCM_database/2007_3d_all/22190.mol2

Reference

661

Num Hdonors

Tcm Name En

Wetland St.John’swort*

Drug Likeness

0.187

Num Hacceptors

Isomeric Smiles

CC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)CC=C(C)C)O

Canonical Smiles

CC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)CC=C(C)C)O

Herb Alias Names

Uliginosin A [MI]19809-78-0UNII-WPY2P733PCWPY2P733PC2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-2-(2-methyl-1-oxopropyl)-6-((2,4,6-trihydroxy-3-(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxopropyl)phenyl)methyl)-3,5-Dihydroxy-4,4-dimethyl-2-(2-methyl-1-oxopropyl)-6-((2,4,6-trihydroxy-3-(3-methyl-2-butenyl)-5-(2-methyl-1-oxopropyl)phenyl)methyl)-2,5-cyclohexadien-1-one3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one3,5-dihydroxy-4,4-dimethyl-2-(2-methyl-1-oxopropyl)-6-[[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)-5-(2-methyl-1-oxopropyl)phenyl]methyl]-2,5-cyclohexadien-1-oneSCHEMBL3483215

Molecular Weight

500.6 g/mol

Molecular Formula

C28H36O8

Num Rotatable Bonds