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
- 27151
- Core Entity Id
- 33364
- Source Entity Count
- 1
- Preferred Name
- Nareline ethyl ether
- Name En
- Pubchem Id
- 101712321
- Smiles Canonical
- CCOC1C2C3C(=CC)C4CC(N3O1)C5=NC6=CC=CC=C6C25C4C(=O)OC
- Molecular Formula
- C22H24N2O4
- Molecular Weight
- 380.4440
- Inchikey
- UQNGTWIWTORQLU-NGYLNZSDSA-N
- Inchi
- InChI=1S/C22H24N2O4/c1-4-11-12-10-15-19-22(16(12)20(25)26-3,13-8-6-7-9-14(13)23-19)17-18(11)24(15)28-21(17)27-5-2/h4,6-9,12,15-18,21H,5,10H2,1-3H3/b11-4+/t12-,15-,16-,17+,18?,21-,22-/m0/s1
- Isomeric Smiles
- CCO[C@@H]1[C@H]2C3/C(=C/C)/[C@@H]4C[C@H](N3O1)C5=NC6=CC=CC=C6[C@]25[C@@H]4C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.7563
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nareline ethyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nareline ethyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nareline ethyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036364
Tcmid
35070
Pub Chem
101712321
Tcmbank
TCMBANKIN032770
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24N2O4/c1-4-11-12-10-15-19-22(16(12)20(25)26-3,13-8-6-7-9-14(13)23-19)17-18(11)24(15)28-21(17)27-5-2/h4,6-9,12,15-18,21H,5,10H2,1-3H3/b11-4+/t12-,15-,16-,17+,18?,21-,22-/m0/s1
Mol Wt
380.4440000000001
Smiles
CCOC1C2C3C(=CC)C4CC(N3O1)C5=NC6=CC=CC=C6C25C4C(=O)OC
Mol Log P
2.756300000000001
In Ch Ikey
UQNGTWIWTORQLU-NGYLNZSDSA-N
Num Hdonors
0
Drug Likeness
0.596
Num Hacceptors
6
Isomeric Smiles
CCO[C@@H]1[C@H]2C3/C(=C/C)/[C@@H]4C[C@H](N3O1)C5=NC6=CC=CC=C6[C@]25[C@@H]4C(=O)OC
Canonical Smiles
CCOC1C2C3C(=CC)C4CC(N3O1)C5=NC6=CC=CC=C6C25C4C(=O)OC
Molecular Weight
380.4 g/mol
Molecular Formula
C22H24N2O4
Molecular Formula
C22H24N2O4
Num Rotatable Bonds
3