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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27697
- Core Entity Id
- 33969
- Source Entity Count
- 1
- Preferred Name
- N-methoxylcarbonyl-nornuciferine
- Name En
- Pubchem Id
- 49840374
- Smiles Canonical
- COC1=C(C2=C3C(CC4=CC=CC=C42)N(CCC3=C1)C(=O)OC)OC
- Molecular Formula
- C20H21NO4
- Molecular Weight
- 339.3910
- Inchikey
- NZPPZYPCWOGFIQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H21NO4/c1-23-16-11-13-8-9-21(20(22)25-3)15-10-12-6-4-5-7-14(12)18(17(13)15)19(16)24-2/h4-7,11,15H,8-10H2,1-3H3
- Isomeric Smiles
- COC1=C(C2=C3C(CC4=CC=CC=C42)N(CCC3=C1)C(=O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.5925
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-methoxylcarbonyl-nornuciferine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-methoxylcarbonyl-nornuciferine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
n-methoxylcarbonyl-nornuciferine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:178483
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:178483
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methoxycarbonyl-N-nornuciferine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methoxycarbonyl-N-nornuciferine
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 15,16-dimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 15,16-dimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:178483N-Methoxycarbonyl-N-nornuciferinemethyl 1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylatemethyl 15,16-dimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037056
Npass
NPC17342
Tcmid
13980
Pub Chem
49840374
Tcmbank
TCMBANKIN039954
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H21NO4/c1-23-16-11-13-8-9-21(20(22)25-3)15-10-12-6-4-5-7-14(12)18(17(13)15)19(16)24-2/h4-7,11,15H,8-10H2,1-3H3
Mol Wt
339.3910000000001
Smiles
COC1=C(C2=C3C(CC4=CC=CC=C42)N(CCC3=C1)C(=O)OC)OC
Mol Log P
3.592500000000002
In Ch Ikey
NZPPZYPCWOGFIQ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/13987.mol2
Reference
5143
Num Hdonors
0
Drug Likeness
0.839
Num Hacceptors
4
Isomeric Smiles
COC1=C(C2=C3C(CC4=CC=CC=C42)N(CCC3=C1)C(=O)OC)OC
Canonical Smiles
COC1=C(C2=C3C(CC4=CC=CC=C42)N(CCC3=C1)C(=O)OC)OC
Herb Alias Names
N-Methoxycarbonyl-N-nornuciferineCHEBI:178483methyl 1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylatemethyl 15,16-dimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate
Molecular Formula
C20H21NO4
Molecular Formula
C20H21NO4
Num Rotatable Bonds
2