ITCMDBv1
IngredientID 7428

(±)-6-acetonyldihydrochelerythrine

C24H23NO5

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7428
Core Entity Id
11437
Source Entity Count
1
Preferred Name
(±)-6-acetonyldihydrochelerythrine
Name En
Pubchem Id
443700
Smiles Canonical
CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
Molecular Formula
C24H23NO5
Molecular Weight
405.4500
Inchikey
VGTQLFWIJIABSU-UHFFFAOYSA-N
Inchi
InChI=1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3
Isomeric Smiles
CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
Cas Id
Ob Score
Mol Logp
4.7227
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.6260
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(±)-6-Acetonyldihydrochelerythrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(±)-6-acetonyldihydrochelerythrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(±)-6-acetonyldihydrochelerythrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-Acetonyldihydrochelerythrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
芸香科
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Fagara xanthoxyloides (Rutaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(+/-)-6-Acetonyldihydrochelerythrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[6,5-c]phenanthridin-13-yl)propan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[6,5-c]phenanthridin-13-yl)propan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-(2-Oxopropyl)dihydrochelerythrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-(2-Oxopropyl)dihydrochelerythrine
Role
alias
Source
HERB_v2
Preferred
No
Name
13-Acetonyldihydrochelerythrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-Acetonyldihydrochelerythrine
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Acetonyl-5,6-dihydrochelerythrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Acetonyl-5,6-dihydrochelerythrine
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Acetonyldihydrochelerythrine
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Acetonyldihydrochelerythrine
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Acetonyldihydrochelerythrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetonylchelerythrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetonylchelerythrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetonyldihydrochelerythrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetonyldihydrochelerythrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:31021
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:31021
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3810342
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3810342
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9626
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9626
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1,3]Benzodioxolo[5,6-c]phenanthridine, 2-propanone deriv.
Role
alias
Source
HERB_v2
Preferred
No
Name
[1,3]Benzodioxolo[5,6-c]phenanthridine, 2-propanone deriv.
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6-Acetonyldihydrochelerythrine芸香科Fagara xanthoxyloides (Rutaceae)(+/-)-6-Acetonyldihydrochelerythrine1-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one1-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[6,5-c]phenanthridin-13-yl)propan-2-one13-(2-Oxopropyl)dihydrochelerythrine13-Acetonyldihydrochelerythrine6-Acetonyl-5,6-dihydrochelerythrine8-AcetonyldihydrochelerythrineAcetonylchelerythrineAcetonyldihydrochelerythrineCHEBI:31021CHEMBL3810342FS-9626[1,3]Benzodioxolo[5,6-c]phenanthridine, 2-propanone deriv.

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012152
Npass
NPC23080
Tcmid
112
Pub Chem
443700
Tcmbank
TCMBANKIN022386
Etcm Ingredient
(±)-6-Acetonyldihydrochelerythrine
Itcmdb Generated
ITX-INGREDIENT-1B146B7BF04AITX-INGREDIENT-9C9738D35B5A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3
Mol Wt
405.4500000000002
Mol Log P
4.722700000000005
In Ch Ikey
VGTQLFWIJIABSU-UHFFFAOYSA-N
Tcm Name
芸香科
Tcm Name2
Fagara xanthoxyloides (Rutaceae)
Mol2 Path
/TCM_database/2007_3d_all/00113.mol2
Reference
5385
Num Hdonors
0
Drug Likeness
0.626
Num Hacceptors
6
Isomeric Smiles
CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
Canonical Smiles
CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
Herb Alias Names
6-Acetonyldihydrochelerythrine(+/-)-6-Acetonyldihydrochelerythrine1-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one1-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[6,5-c]phenanthridin-13-yl)propan-2-one8-AcetonyldihydrochelerythrineCHEMBL3810342CHEBI:31021[1,3]Benzodioxolo[5,6-c]phenanthridine, 2-propanone deriv.13-(2-Oxopropyl)dihydrochelerythrine13-AcetonyldihydrochelerythrineAcetonylchelerythrineAcetonyldihydrochelerythrine6-Acetonyl-5,6-dihydrochelerythrineFS-9626
Molecular Weight
405.160
Molecular Formula
C24H23NO5
Molecular Formula
C24H23NO5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.940
Quantitative Estimate Of Drug Likeness（Qed）
0.626