IngredientID 25025

Lupalbigenin

C25H26O5

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25025
Core Entity Id: 31010
Source Entity Count: 1
Preferred Name: Lupalbigenin
Name En
Pubchem Id: 10001388
Smiles Canonical: CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)C
Molecular Formula: C25H26O5
Molecular Weight: 406.4780
Inchikey: HTAZIHDXIUPDQP-UHFFFAOYSA-N
Inchi: InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3
Isomeric Smiles: CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)C
Cas Id
Ob Score
Mol Logp: 5.5942
Num H Donors: 3
Num H Acceptors: 5
Num Rotatable Bonds: 5
Drug Likeness: 0.4800
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Lupalbigenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Lupalbigenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Lupalbigenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Lupalbigenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

攀援鱼藤

Role

TCM_name

Source

TCMBank

Preferred

Name

PAN YUAN YU TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Climbing Jewelvine

Role

TCM_name_en

Source

TCMBank

Preferred

Name

0RZW2IS86C

Role

alias

Source

HERB_v2

Preferred

Name

0RZW2IS86C

Role

alias

Source

itcmdb_public

Preferred

Name

3'-(.GAMMA.,.GAMMA.-DIMETHYLALLYL)WIGHTEONE

Role

alias

Source

HERB_v2

Preferred

Name

3'-(.GAMMA.,.GAMMA.-DIMETHYLALLYL)WIGHTEONE

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-6-(3-methyl-2-buten-1-yl)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-6-(3-methyl-2-buten-1-yl)-

Role

alias

Source

HERB_v2

Preferred

Name

5,7,4'-Trihydroxy-6,3'-diprenylisoflavone

Role

alias

Source

HERB_v2

Preferred

Name

5,7,4'-Trihydroxy-6,3'-diprenylisoflavone

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-6-(3-methylbut-2-enyl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

6,3'-Diprenylgenistein

Role

alias

Source

itcmdb_public

Preferred

Name

6,3'-Diprenylgenistein

Role

alias

Source

HERB_v2

Preferred

Name

76754-24-0

Role

alias

Source

itcmdb_public

Preferred

Name

76754-24-0

Role

alias

Source

HERB_v2

Preferred

Name

UNII-0RZW2IS86C

Role

alias

Source

HERB_v2

Preferred

Name

UNII-0RZW2IS86C

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

攀援鱼藤PAN YUAN YU TENGClimbing Jewelvine0RZW2IS86C3'-(.GAMMA.,.GAMMA.-DIMETHYLALLYL)WIGHTEONE4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-6-(3-methyl-2-buten-1-yl)-5,7,4'-Trihydroxy-6,3'-diprenylisoflavone5,7-dihydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-6-(3-methylbut-2-enyl)chromen-4-one5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one6,3'-Diprenylgenistein76754-24-0UNII-0RZW2IS86C

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN033738

Npass

NPC48624

Tcmid

13081

Pub Chem

10001388

Tcmbank

TCMBANKIN048400

Etcm Ingredient

Lupalbigenin

Itcmdb Generated

ITX-INGREDIENT-D9991B0BE685

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3

Mol Wt

406.4780000000001

Mol Log P

5.594200000000006

In Ch Ikey

HTAZIHDXIUPDQP-UHFFFAOYSA-N

Tcm Name

攀援鱼藤

Tcm Name2

PAN YUAN YU TENG

Mol2 Path

/TCM_database/2007_3d_all/13088.mol2

Reference

1521, 2347, 3810, 4984, 5319

Num Hdonors

Tcm Name En

Climbing Jewelvine

Drug Likeness

0.48

Num Hacceptors

Isomeric Smiles

CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)C

Canonical Smiles

CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)C

Herb Alias Names

76754-24-00RZW2IS86C5,7,4'-Trihydroxy-6,3'-diprenylisoflavone5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-oneUNII-0RZW2IS86C4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-6-(3-methyl-2-buten-1-yl)-5,7-dihydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-6-(3-methylbut-2-enyl)chromen-4-one6,3'-Diprenylgenistein3'-(.GAMMA.,.GAMMA.-DIMETHYLALLYL)WIGHTEONE

Molecular Weight

406.180

Molecular Weight

406.5 g/mol

Molecular Formula

C25H26O5

Molecular Formula

C25H26O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.173

Quantitative Estimate Of Drug Likeness（Qed）

0.480