IngredientID 7589

6-epiangustifolin

C21H28O6

Relationship Network

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7589
Core Entity Id: 11618
Source Entity Count: 1
Preferred Name: 6-epiangustifolin
Name En
Pubchem Id: 101223772
Smiles Canonical: CC12CCCC3(C1C(OC2)OC)COC(=O)C45C3C(CC(C4)C(=C)C5=O)O
Molecular Formula: C21H28O6
Molecular Weight: 376.4490
Inchikey: OCIBRRBOOBNKJY-YHDMYULQSA-N
Inchi: InChI=1S/C21H28O6/c1-11-12-7-13(22)14-20(10-27-18(24)21(14,8-12)16(11)23)6-4-5-19(2)9-26-17(25-3)15(19)20/h12-15,17,22H,1,4-10H2,2-3H3/t12-,13-,14+,15-,17-,19+,20-,21+/m1/s1
Isomeric Smiles: C[C@@]12CCC[C@@]3([C@@H]1[C@@H](OC2)OC)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O
Cas Id
Ob Score
Mol Logp: 1.8511
Num H Donors: 1
Num H Acceptors: 6
Num Rotatable Bonds: 1
Drug Likeness: 0.4270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

6-Epiangustifolin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

6-Epiangustifolin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

6-epiangustifolin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

6-epiangustifolin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

紫毛香茶菜

Role

TCM_name

Source

TCMBank

Preferred

Name

ZI MAO XIANG CHA CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Purplehair Rabdosia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1'S,3R,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(1'S,3R,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione

Role

alias

Source

HERB_v2

Preferred

Name

(1'S,3R,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzouran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione

Role

alias

Source

HERB_v2

Preferred

Name

(1'S,3R,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzouran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione

Role

alias

Source

itcmdb_public

Preferred

Name

369390-94-3

Role

alias

Source

itcmdb_public

Preferred

Name

369390-94-3

Role

alias

Source

HERB_v2

Preferred

Name

6-epi-Augustifolin

Role

alias

Source

itcmdb_public

Preferred

Name

6-epi-Augustifolin

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040761201

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761201

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:229028

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:229028

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL463922

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL463922

Role

alias

Source

HERB_v2

Preferred

Name

FS-7622

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7622

Role

alias

Source

HERB_v2

Preferred

Name

Angustifolin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

狭叶香茶菜

Role

TCM_name

Source

TCMBank

Preferred

Name

XIA YE XIANG CHA CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Narrowleaf Rabdosia*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione

Role

alias

Source

HERB_v2

Preferred

Name

66548-01-4

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761389

Role

alias

Source

HERB_v2

Preferred

Name

Augustifolin

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL517598

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7621

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

紫毛香茶菜ZI MAO XIANG CHA CAIPurplehair Rabdosia(1'S,3R,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione(1'S,3R,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzouran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione369390-94-36-epi-AugustifolinAKOS040761201CHEBI:229028CHEMBL463922FS-7622Angustifolin狭叶香茶菜XIA YE XIANG CHA CAINarrowleaf Rabdosia*(1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione66548-01-4AKOS040761389AugustifolinCHEMBL517598FS-7621

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN012331HBIN016135

Npass

NPC164600

Tcmid

68251245

Pub Chem

10122377263652221575185

Tcmbank

TCMBANKIN043960TCMBANKIN048476

Etcm Ingredient

6-EpiangustifolinAngustifolin

Itcmdb Generated

ITX-INGREDIENT-51AD214B3378ITX-INGREDIENT-B7552E504848

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C21H28O6/c1-11-12-7-13(22)14-20(10-27-18(24)21(14,8-12)16(11)23)6-4-5-19(2)9-26-17(25-3)15(19)20/h12-15,17,22H,1,4-10H2,2-3H3/t12-,13-,14+,15-,17-,19+,20-,21+/m1/s1

Mol Wt

376.4490000000001

Mol Log P

1.8511

In Ch Ikey

OCIBRRBOOBNKJY-YHDMYULQSA-N

Tcm Name

紫毛香茶菜

Tcm Name2

ZI MAO XIANG CHA CAI

Mol2 Path

/TCM_database/2007_3d_all/06826.mol2

Reference

2030, 4732

Num Hdonors

Tcm Name En

Purplehair Rabdosia

Drug Likeness

0.427

Num Hacceptors

Isomeric Smiles

C[C@@]12CCC[C@@]3([C@@H]1[C@@H](OC2)OC)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O

Canonical Smiles

CC12CCCC3(C1C(OC2)OC)COC(=O)C45C3C(CC(C4)C(=C)C5=O)O

Herb Alias Names

369390-94-36-epi-Augustifolin(1'S,3R,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione(1'S,3R,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidenespiro(1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-2',11'-dioneCHEMBL463922CHEBI:229028AKOS040761201FS-7622(1'S,3R,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzouran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione

Molecular Weight

376.190

Molecular Weight

376.4 g/mol

Molecular Formula

C21H28O6

Molecular Formula

C21H28O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.498

Quantitative Estimate Of Drug Likeness（Qed）

0.427