IngredientID 11427

Aristophyllide a

C32H31NO8

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11427
Core Entity Id: 15869
Source Entity Count: 1
Preferred Name: Aristophyllide a
Name En
Pubchem Id: 10840539
Smiles Canonical: CC(CC1=CCCC(C1C(=C)C=O)(C)C=C)OC(=O)C2=CC3=C(C4=C5C=CC=C(C5=CC(=C24)[N+](=O)[O-])OC)OCO3
Molecular Formula: C32H31NO8
Molecular Weight: 557.5990
Inchikey: XXQZGCCUBVSBKJ-ZUECTMELSA-N
Inchi: InChI=1S/C32H31NO8/c1-6-32(4)12-8-9-20(29(32)18(2)16-34)13-19(3)41-31(35)23-15-26-30(40-17-39-26)28-21-10-7-11-25(38-5)22(21)14-24(27(23)28)33(36)37/h6-7,9-11,14-16,19,29H,1-2,8,12-13,17H2,3-5H3/t19-,29+,32-/m0/s1
Isomeric Smiles: C[C@@H](CC1=CCC[C@]([C@@H]1C(=C)C=O)(C)C=C)OC(=O)C2=CC3=C(C4=C5C=CC=C(C5=CC(=C24)[N+](=O)[O-])OC)OCO3
Cas Id
Ob Score
Mol Logp: 6.8577
Num H Donors: 0
Num H Acceptors: 8
Num Rotatable Bonds: 9
Drug Likeness: 0.0530
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Aristophyllide A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Aristophyllide A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Aristophyllide a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Aristophyllide a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

汉防己

Role

TCM_name

Source

TCMBank

Preferred

Name

HAN FANG JI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Yellowmouth Dutchmanspipe

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((2S)-1-((5R,6R)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl)propan-2-yl) 8-methoxy-6-nitronaphtho(2,1-g)(1,3)benzodioxole-5-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

221148-60-3

Role

alias

Source

itcmdb_public

Preferred

Name

221148-60-3

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL449419

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL449419

Role

alias

Source

itcmdb_public

Preferred

Name

[(2S)-1-[(5R,6R)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

汉防己HAN FANG JIYellowmouth Dutchmanspipe((2S)-1-((5R,6R)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl)propan-2-yl) 8-methoxy-6-nitronaphtho(2,1-g)(1,3)benzodioxole-5-carboxylate221148-60-3CHEMBL449419[(2S)-1-[(5R,6R)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN016838

Npass

NPC256422

Tcmid

1729

Tcm Id

6646

Pub Chem

10840539

Tcmbank

TCMBANKIN045064

Etcm Ingredient

Aristophyllide A

Itcmdb Generated

ITX-INGREDIENT-FFA5AB91CC86

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C32H31NO8/c1-6-32(4)12-8-9-20(29(32)18(2)16-34)13-19(3)41-31(35)23-15-26-30(40-17-39-26)28-21-10-7-11-25(38-5)22(21)14-24(27(23)28)33(36)37/h6-7,9-11,14-16,19,29H,1-2,8,12-13,17H2,3-5H3/t19-,29+,32-/m0/s1

Mol Wt

557.5990000000003

Mol Log P

6.857700000000007

In Ch Ikey

XXQZGCCUBVSBKJ-ZUECTMELSA-N

Tcm Name

汉防己

Tcm Name2

HAN FANG JI

Mol2 Path

/TCM_database/2007_3d_all/01729.mol2

Reference

1521, 3026

Num Hdonors

Tcm Name En

Yellowmouth Dutchmanspipe

Drug Likeness

0.053

Num Hacceptors

Isomeric Smiles

C[C@@H](CC1=CCC[C@]([C@@H]1C(=C)C=O)(C)C=C)OC(=O)C2=CC3=C(C4=C5C=CC=C(C5=CC(=C24)[N+](=O)[O-])OC)OCO3

Canonical Smiles

CC(CC1=CCCC(C1C(=C)C=O)(C)C=C)OC(=O)C2=CC3=C(C4=C5C=CC=C(C5=CC(=C24)[N+](=O)[O-])OC)OCO3

Herb Alias Names

((2S)-1-((5R,6R)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl)propan-2-yl) 8-methoxy-6-nitronaphtho(2,1-g)(1,3)benzodioxole-5-carboxylate[(2S)-1-[(5R,6R)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylateCHEMBL449419221148-60-3

Molecular Weight

557.200

Molecular Weight

557.6 g/mol

Molecular Formula

C32H31NO8

Molecular Formula

C32H31NO8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.959

Quantitative Estimate Of Drug Likeness（Qed）

0.053