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
- 27169
- Core Entity Id
- 33384
- Source Entity Count
- 1
- Preferred Name
- Nauclealine b
- Name En
- Pubchem Id
- 10379817
- Smiles Canonical
- CC(C1=C(C(=O)N2CCC3=C(C2=C1)NC4=CC=CC=C34)O)O
- Molecular Formula
- C17H16N2O3
- Molecular Weight
- 296.3260
- Inchikey
- LKRLGESJYWCNLY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16N2O3/c1-9(20)12-8-14-15-11(6-7-19(14)17(22)16(12)21)10-4-2-3-5-13(10)18-15/h2-5,8-9,18,20-21H,6-7H2,1H3
- Isomeric Smiles
- CC(C1=C(C(=O)N2CCC3=C(C2=C1)NC4=CC=CC=C34)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3116
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nauclealine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nauclealine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nauclealine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nauclealine b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036389
Npass
NPC289371
Tcmid
15283
Pub Chem
10379817
Tcmbank
TCMBANKIN045776
Etcm Ingredient
Nauclealine B
Itcmdb Generated
ITX-INGREDIENT-B5C3CAD93E55
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H16N2O3/c1-9(20)12-8-14-15-11(6-7-19(14)17(22)16(12)21)10-4-2-3-5-13(10)18-15/h2-5,8-9,18,20-21H,6-7H2,1H3
Mol Wt
296.326
Smiles
CC(C1=C(C(=O)N2CCC3=C(C2=C1)NC4=CC=CC=C34)O)O
Mol Log P
2.3116
In Ch Ikey
LKRLGESJYWCNLY-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/15291.mol2
Reference
3074
Num Hdonors
3
Drug Likeness
0.645
Num Hacceptors
4
Isomeric Smiles
CC(C1=C(C(=O)N2CCC3=C(C2=C1)NC4=CC=CC=C34)O)O
Canonical Smiles
CC(C1=C(C(=O)N2CCC3=C(C2=C1)NC4=CC=CC=C34)O)O
Molecular Weight
296.120
Molecular Weight
296.32 g/mol
Molecular Formula
C17H16N2O3
Molecular Formula
C17H16N2O3
Molecular Formula
C17H16N2O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.962
Quantitative Estimate Of Drug Likeness（Qed）
0.645