Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27069
- Core Entity Id
- 33275
- Source Entity Count
- 1
- Preferred Name
- N-acetyldehydroanonaine
- Name En
- Pubchem Id
- 5315739
- Smiles Canonical
- CC(=O)N1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3
- Molecular Formula
- C19H15NO3
- Molecular Weight
- 305.3330
- Inchikey
- FNUSCCFSHRMQQM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H15NO3/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/h2-5,8-9H,6-7,10H2,1H3
- Isomeric Smiles
- CC(=O)N1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 3.6307
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Acetyldehydroanonaine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-Acetyldehydroanonaine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-acetyldehydroanonaine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-acetyldehydroanonaine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
野花椒叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE HUA JIAO YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Flatspine Pricklyash Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(5,6-Dihydro-7H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-7-yl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(5,6-Dihydro-7H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-7-yl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-{3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),12,14,16,18-heptaen-11-yl}ethan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-{3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),12,14,16,18-heptaen-11-yl}ethan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
132646-11-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
132646-11-8
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601144281
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601144281
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
野花椒叶YE HUA JIAO YEFlatspine Pricklyash Leaf1-(5,6-Dihydro-7H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-7-yl)ethanone1-{3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),12,14,16,18-heptaen-11-yl}ethan-1-one132646-11-8DTXSID601144281
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036263
Npass
NPC49555
Tcmid
370
Pub Chem
5315739
Tcmbank
TCMBANKIN014467TCMBANKIN028514
Etcm Ingredient
N-Acetyldehydroanonaine
Itcmdb Generated
ITX-INGREDIENT-298F62C1DDC9ITX-INGREDIENT-5A5434BED861
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H15NO3/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/h2-5,8-9H,6-7,10H2,1H3
Mol Wt
305.3330000000001
Smiles
CC(=O)N1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3
Mol Log P
3.630700000000004
In Ch Ikey
FNUSCCFSHRMQQM-UHFFFAOYSA-N
Tcm Name
野花椒叶
Tcm Name2
YE HUA JIAO YE
Mol2 Path
/TCM_database/2007_3d_all/00370.mol2
Reference
2176
Num Hdonors
0
Tcm Name En
Flatspine Pricklyash Leaf
Drug Likeness
0.595
Num Hacceptors
3
Isomeric Smiles
CC(=O)N1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3
Canonical Smiles
CC(=O)N1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3
Herb Alias Names
DTXSID601144281132646-11-81-(5,6-Dihydro-7H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-7-yl)ethanone1-{3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),12,14,16,18-heptaen-11-yl}ethan-1-one
Molecular Weight
305.110
Molecular Weight
305.3 g/mol
Molecular Formula
C19H15NO3
Molecular Formula
C19H15NO3
Molecular Formula
C19H15NO3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.770
Quantitative Estimate Of Drug Likeness（Qed）
0.595