IngredientID 13026

Broussoflavonol c

C30H34O7

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13026
Core Entity Id: 17648
Source Entity Count: 1
Preferred Name: Broussoflavonol c
Name En
Pubchem Id: 5481967
Smiles Canonical: CC(=CCC1=C(C(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)C(C)(C)C=C)O)O)O)CC=C(C)C)C
Molecular Formula: C30H34O7
Molecular Weight: 506.5950
Inchikey: HHTKCKAMIUFCSO-UHFFFAOYSA-N
Inchi: InChI=1S/C30H34O7/c1-8-30(6,7)24-21(32)14-20(31)23-26(35)27(36)28(37-29(23)24)19-13-22(33)25(34)18(12-10-16(4)5)17(19)11-9-15(2)3/h8-10,13-14,31-34,36H,1,11-12H2,2-7H3
Isomeric Smiles: CC(=CCC1=C(C(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)C(C)(C)C=C)O)O)O)CC=C(C)C)C
Cas Id: 104494-29-3
Ob Score
Mol Logp: 6.4690
Num H Donors: 5
Num H Acceptors: 7
Num Rotatable Bonds: 7
Drug Likeness: 0.1830
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Broussoflavonol C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Broussoflavonol C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Broussoflavonol c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Broussoflavonol c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

构树根

Role

TCM_name

Source

TCMBank

Preferred

Name

GOU SHU GEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Papermulberry Root*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

104494-29-3

Role

alias

Source

HERB_v2

Preferred

Name

104494-29-3

Role

alias

Source

itcmdb_public

Preferred

Name

2-(4,5-Dihydroxy-2-(3-methyl-but-2-enyl)-3-((E)-3-methyl-but-2-enyl)-phenyl)-8-(1,1-dimethyl-allyl)-3,5,7-trihydroxy-1-benzopyran-4-one

Role

alias

Source

HERB_v2

Preferred

Name

2-(4,5-Dihydroxy-2-(3-methyl-but-2-enyl)-3-((E)-3-methyl-but-2-enyl)-phenyl)-8-(1,1-dimethyl-allyl)-3,5,7-trihydroxy-1-benzopyran-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

2-(4,5-dihydroxy-2,3-bis(3-methylbut-2-enyl)phenyl)-3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

2-[4,5-dihydroxy-2,3-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

BROUSSOFLAVONOLC

Role

alias

Source

HERB_v2

Preferred

Name

BROUSSOFLAVONOLC

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID5068994

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID5068994

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID50146503

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID50146503

Role

alias

Source

itcmdb_public

Preferred

Name

GLXC-03486

Role

alias

Source

itcmdb_public

Preferred

Name

GLXC-03486

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

构树根GOU SHU GENCommon Papermulberry Root*104494-29-32-(4,5-Dihydroxy-2-(3-methyl-but-2-enyl)-3-((E)-3-methyl-but-2-enyl)-phenyl)-8-(1,1-dimethyl-allyl)-3,5,7-trihydroxy-1-benzopyran-4-one2-(4,5-dihydroxy-2,3-bis(3-methylbut-2-enyl)phenyl)-3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)chromen-4-one2-[4,5-dihydroxy-2,3-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)chromen-4-oneBROUSSOFLAVONOLCDTXCID5068994DTXSID50146503GLXC-03486

Cross References

Trusted external identifiers retained for this final record.

Cas

104494-29-3

Herb

HBIN018868

Npass

NPC28475

Tcmid

2633

Tcm Id

6115

Pub Chem

5481967

Tcmbank

TCMBANKIN044641

Etcm Ingredient

Broussoflavonol C

Itcmdb Generated

ITX-INGREDIENT-814939C8192B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H34O7/c1-8-30(6,7)24-21(32)14-20(31)23-26(35)27(36)28(37-29(23)24)19-13-22(33)25(34)18(12-10-16(4)5)17(19)11-9-15(2)3/h8-10,13-14,31-34,36H,1,11-12H2,2-7H3

Mol Wt

506.5950000000003

Cas Id

104494-29-3

Mol Log P

6.469000000000009

In Ch Ikey

HHTKCKAMIUFCSO-UHFFFAOYSA-N

Tcm Name

构树根

Tcm Name2

GOU SHU GEN

Mol2 Path

/TCM_database/2007_3d_all/02633.mol2

Reference

660

Num Hdonors

Tcm Name En

Common Papermulberry Root*

Drug Likeness

0.183

Num Hacceptors

Isomeric Smiles

CC(=CCC1=C(C(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)C(C)(C)C=C)O)O)O)CC=C(C)C)C

Canonical Smiles

CC(=CCC1=C(C(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)C(C)(C)C=C)O)O)O)CC=C(C)C)C

Herb Alias Names

104494-29-32-[4,5-dihydroxy-2,3-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)chromen-4-oneBROUSSOFLAVONOLC2-(4,5-Dihydroxy-2-(3-methyl-but-2-enyl)-3-((E)-3-methyl-but-2-enyl)-phenyl)-8-(1,1-dimethyl-allyl)-3,5,7-trihydroxy-1-benzopyran-4-oneDTXSID501465032-(4,5-dihydroxy-2,3-bis(3-methylbut-2-enyl)phenyl)-3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)chromen-4-one2-[4,5-Dihydroxy-2-(3-methyl-but-2-enyl)-3-((E)-3-methyl-but-2-enyl)-phenyl]-8-(1,1-dimethyl-allyl)-3,5,7-trihydroxy-1-benzopyran-4-oneDTXCID5068994GLXC-03486

Molecular Weight

506.230

Molecular Weight

506.59

Molecular Formula

C30H34O7

Molecular Formula

C30H34O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.906

Quantitative Estimate Of Drug Likeness（Qed）

0.234