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
- 27174
- Core Entity Id
- 33390
- Source Entity Count
- 1
- Preferred Name
- Naucleamide e
- Name En
- Pubchem Id
- 12047482
- Smiles Canonical
- CC=C1COC23CC1C(C(=O)N2CCC4=C3NC5=CC=CC=C45)CO
- Molecular Formula
- C20H22N2O3
- Molecular Weight
- 338.4070
- Inchikey
- KXRVCBUVJNQYRH-WVQLOQAYSA-N
- Inchi
- InChI=1S/C20H22N2O3/c1-2-12-11-25-20-9-15(12)16(10-23)19(24)22(20)8-7-14-13-5-3-4-6-17(13)21-18(14)20/h2-6,15-16,21,23H,7-11H2,1H3/b12-2+/t15-,16-,20+/m0/s1
- Isomeric Smiles
- C/C=C/1\CO[C@@]23C[C@@H]1[C@@H](C(=O)N2CCC4=C3NC5=CC=CC=C45)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.3103
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Naucleamide E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Naucleamide e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Naucleamide e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
naucleamide e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036394
Npass
NPC225971
Tcmid
15288
Pub Chem
12047482
Tcmbank
TCMBANKIN041008
Etcm Ingredient
Naucleamide E
Itcmdb Generated
ITX-INGREDIENT-96595046E6EA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22N2O3/c1-2-12-11-25-20-9-15(12)16(10-23)19(24)22(20)8-7-14-13-5-3-4-6-17(13)21-18(14)20/h2-6,15-16,21,23H,7-11H2,1H3/b12-2+/t15-,16-,20+/m0/s1
Mol Wt
338.407
Smiles
CC=C1COC23CC1C(C(=O)N2CCC4=C3NC5=CC=CC=C45)CO
Mol Log P
2.3103
In Ch Ikey
KXRVCBUVJNQYRH-WVQLOQAYSA-N
Mol2 Path
/TCM_database/2007_3d_all/15296.mol2
Reference
4303
Num Hdonors
2
Drug Likeness
0.784
Num Hacceptors
3
Isomeric Smiles
C/C=C/1\CO[C@@]23C[C@@H]1[C@@H](C(=O)N2CCC4=C3NC5=CC=CC=C45)CO
Canonical Smiles
CC=C1COC23CC1C(C(=O)N2CCC4=C3NC5=CC=CC=C45)CO
Molecular Weight
338.160
Molecular Weight
338.4 g/mol
Molecular Formula
C20H22N2O3
Molecular Formula
C20H22N2O3
Molecular Formula
C20H22N2O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.899
Quantitative Estimate Of Drug Likeness（Qed）
0.784