IngredientID 13107

Buddlenoid a

C30H26O13

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13107
Core Entity Id: 17738
Source Entity Count: 1
Preferred Name: Buddlenoid a
Name En
Pubchem Id: 5315462
Smiles Canonical: C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)O)O)O)O
Molecular Formula: C30H26O13
Molecular Weight: 594.5250
Inchikey: GVLNXQDHAFPPFW-HESOAOHTSA-N
Inchi: InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(34)40-13-21-24(35)26(37)28(39)30(43-21)41-18-11-19(33)23-20(12-18)42-29(27(38)25(23)36)15-4-8-17(32)9-5-15/h1-12,21,24,26,28,30-33,35,37-39H,13H2/b10-3+/t21-,24-,26+,28-,30-/m1/s1
Isomeric Smiles: C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: 1.7254
Num H Donors: 7
Num H Acceptors: 13
Num Rotatable Bonds: 7
Drug Likeness: 0.1200
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Buddlenoid a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Buddlenoid a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

buddlenoid A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

buddlenoid A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

((2R,3S,4S,5R,6S)-6-(3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

(6-((3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(6-((3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

142750-32-1

Role

alias

Source

itcmdb_public

Preferred

Name

142750-32-1

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:191758

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:191758

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL449937

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL449937

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID901317908

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID901317908

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

biondnoid i

Role

alias

Source

TCMBank

Preferred

Name

buddl-enoid A

Role

alias

Source

TCMBank

Preferred

Name

Populnin; 6''-o-(4-hydroxycinnamoyl)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

populnin; 6''-o-(4-hydroxycinnamoyl)

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Biondnoid I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

望春玉兰

Role

TCM_name

Source

TCMBank

Preferred

Name

WANG CHUN YU LAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Biond MagnoIia

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

((2R,3S,4S,5R,6S)-6-(3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate(6-((3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid142750-32-14H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-CHEBI:191758CHEMBL449937DTXSID901317908[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoatebiondnoid ibuddl-enoid APopulnin; 6''-o-(4-hydroxycinnamoyl)望春玉兰WANG CHUN YU LANBiond MagnoIia

Cross References

Trusted external identifiers retained for this final record.

Cas

142750-32-1

Herb

HBIN018531HBIN018958HBIN040563

Npass

NPC80068

Tcmid

23923324034001

Tcm Id

1676

Pub Chem

5315462

Tcmbank

TCMBANKIN058200TCMBANKIN014269TCMBANKIN051188

Etcm Ingredient

buddlenoid ABiondnoid I

Itcmdb Generated

ITX-INGREDIENT-ED6334FDAF8DITX-INGREDIENT-6C49905CC912ITX-INGREDIENT-F3FE0DEFAE23

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(34)40-13-21-24(35)26(37)28(39)30(43-21)41-18-11-19(33)23-20(12-18)42-29(27(38)25(23)36)15-4-8-17(32)9-5-15/h1-12,21,24,26,28,30-33,35,37-39H,13H2/b10-3+/t21-,24-,26+,28-,30-/m1/s1

Mol Wt

594.5250000000005

Smiles

C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)O)O)O)O

Mol Log P

1.725400000000001

In Ch Ikey

GVLNXQDHAFPPFW-HESOAOHTSA-N

Tcm Name

望春玉兰

Tcm Name2

WANG CHUN YU LAN

Mol2 Path

/TCM_database/2003_3d_all/912.mol2

Reference

306, 660

Num Hdonors

Tcm Name En

Biond MagnoIia

Drug Likeness

0.12

Num Hacceptors

Isomeric Smiles

C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)O)O)O)O

Canonical Smiles

C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)O)O)O)O

Herb Alias Names

142750-32-1[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-((2R,3S,4S,5R,6S)-6-(3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate(6-((3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid(6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acidCHEMBL449937CHEBI:191758DTXSID901317908

Molecular Weight

594.140

Molecular Weight

594.5 g/mol

Molecular Formula

C30H26O13

Molecular Formula

C30H26O13

Molecular Formula

C30H26O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.036

Quantitative Estimate Of Drug Likeness（Qed）

0.125