Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27185
- Core Entity Id
- 33402
- Source Entity Count
- 1
- Preferred Name
- Naucleonine
- Name En
- Pubchem Id
- 5320035
- Smiles Canonical
- CC12C3=C(CCN1CC(O2)C4=CN=CC(=C4)C(=O)OC)C5=CC=CC=C5N3
- Molecular Formula
- C21H21N3O3
- Molecular Weight
- 363.4170
- Inchikey
- VIDAWANJVIEOJY-ITUIMRKVSA-N
- Inchi
- InChI=1S/C21H21N3O3/c1-21-19-16(15-5-3-4-6-17(15)23-19)7-8-24(21)12-18(27-21)13-9-14(11-22-10-13)20(25)26-2/h3-6,9-11,18,23H,7-8,12H2,1-2H3/t18-,21?/m1/s1
- Isomeric Smiles
- CC12C3=C(CCN1C[C@@H](O2)C4=CC(=CN=C4)C(=O)OC)C5=CC=CC=C5N3
- Cas Id
- Ob Score
- Mol Logp
- 3.1518
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Naucleonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Naucleonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
naucleonine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036407
Npass
NPC13928
Tcmid
15301
Pub Chem
5320035
Tcmbank
TCMBANKIN042110
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H21N3O3/c1-21-19-16(15-5-3-4-6-17(15)23-19)7-8-24(21)12-18(27-21)13-9-14(11-22-10-13)20(25)26-2/h3-6,9-11,18,23H,7-8,12H2,1-2H3/t18-,21?/m1/s1
Mol Wt
363.4170000000001
Smiles
CC12C3=C(CCN1CC(O2)C4=CN=CC(=C4)C(=O)OC)C5=CC=CC=C5N3
Mol Log P
3.151800000000001
In Ch Ikey
VIDAWANJVIEOJY-ITUIMRKVSA-N
Mol2 Path
/TCM_database/2007_3d_all/15309.mol2
Reference
2178, 1521
Num Hdonors
1
Drug Likeness
0.709
Num Hacceptors
5
Isomeric Smiles
CC12C3=C(CCN1C[C@@H](O2)C4=CC(=CN=C4)C(=O)OC)C5=CC=CC=C5N3
Canonical Smiles
CC12C3=C(CCN1CC(O2)C4=CC(=CN=C4)C(=O)OC)C5=CC=CC=C5N3
Molecular Formula
C21H21N3O3
Molecular Formula
C21H21N3O3
Num Rotatable Bonds
2