ITCMDBv1
IngredientID 27067

N-acetylanonaine

C19H17NO3

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Target: 21Links: 26
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27067
Core Entity Id
33273
Source Entity Count
1
Preferred Name
N-acetylanonaine
Name En
Pubchem Id
6453733
Smiles Canonical
CC(=O)N1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3
Molecular Formula
C19H17NO3
Molecular Weight
307.3490
Inchikey
XVIHBNVDAPQBRH-OAHLLOKOSA-N
Inchi
InChI=1S/C19H17NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,9,15H,6-8,10H2,1H3/t15-/m1/s1
Isomeric Smiles
CC(=O)N1CCC2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)OCO3
Cas Id
Ob Score
Mol Logp
3.0841
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.7510
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(-)-N-acetylanonaine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-Acetylanonaine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-acetylanonaine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-acetylanonaine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
日本厚朴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN HOU PO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteleaf Japanese Magnolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(R)-1-(5,6,7a,8-tetrahydro-7H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinolin-7-yl)ethan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-1-(5,6,7a,8-tetrahydro-7H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinolin-7-yl)ethan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
5894-74-6
Role
alias
Source
HERB_v2
Preferred
No
Name
5894-74-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 7-acetyl-6,7,7a,8-tetrahydro-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 7-acetyl-6,7,7a,8-tetrahydro-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anonaine, N-acetyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anonaine, N-acetyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL454847
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL454847
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90207682
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90207682
Role
alias
Source
HERB_v2
Preferred
No
Name
VLT 043
Role
alias
Source
HERB_v2
Preferred
No
Name
VLT 043
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-N-Acetylanonaine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-N-Acetylanonaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anonaine; (r)-form,n-ac
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
anonaine; (r)-form,n-ac
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(-)-N-acetylanonaine日本厚朴RI BEN HOU POWhiteleaf Japanese Magnolia(R)-1-(5,6,7a,8-tetrahydro-7H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinolin-7-yl)ethan-1-one1-[(12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl]ethanone5894-74-65H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 7-acetyl-6,7,7a,8-tetrahydro-, (R)-Anonaine, N-acetyl-CHEMBL454847DTXSID90207682VLT 043l-N-AcetylanonaineAnonaine; (r)-form,n-ac

Cross References

Trusted external identifiers retained for this final record.

Cas
5894-74-6
Herb
HBIN036261HBIN016258
Npass
NPC241055
Tcmid
322
Tcm Id
6749
Pub Chem
6453733
Tcmbank
TCMBANKIN047367TCMBANKIN036163
Etcm Ingredient
(-)-N-acetylanonaine
Itcmdb Generated
ITX-INGREDIENT-15FFD27738B4

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H17NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,9,15H,6-8,10H2,1H3/t15-/m1/s1
Mol Wt
307.3490000000001
Mol Log P
3.084100000000001
In Ch Ikey
XVIHBNVDAPQBRH-OAHLLOKOSA-N
Tcm Name
日本厚朴
Tcm Name2
RI BEN HOU PO
Mol2 Path
/TCM_database/2007_3d_all/00322.mol2
Reference
5381
Num Hdonors
0
Tcm Name En
Whiteleaf Japanese Magnolia
Drug Likeness
0.751
Num Hacceptors
3
Isomeric Smiles
CC(=O)N1CCC2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)OCO3
Canonical Smiles
CC(=O)N1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3
Herb Alias Names
5894-74-6l-N-AcetylanonaineAnonaine, N-acetyl-VLT 0431-[(12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl]ethanone5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 7-acetyl-6,7,7a,8-tetrahydro-, (R)-(R)-1-(5,6,7a,8-tetrahydro-7H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinolin-7-yl)ethan-1-oneCHEMBL454847DTXSID90207682
Molecular Weight
307.120
Molecular Weight
307.3 g/mol
Molecular Formula
C19H17NO3
Molecular Formula
C19H17NO3
Molecular Formula
C19H17NO3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.925
Quantitative Estimate Of Drug Likeness（Qed）
0.751