ITCMDBv1
IngredientID 39050

Naucleidinal

C20H20N2O3

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39050
Core Entity Id
70166
Source Entity Count
1
Preferred Name
Naucleidinal
Name En
Pubchem Id
10969739
Smiles Canonical
CC1C(C2CC3C4=C(CCN3C(=O)C2=CO1)C5=CC=CC=C5N4)C=O
Molecular Formula
C20H20N2O3
Molecular Weight
336.3910
Inchikey
KCMWOWTUEWHAMM-MTAPVWLGSA-N
Inchi
InChI=1S/C20H20N2O3/c1-11-15(9-23)14-8-18-19-13(12-4-2-3-5-17(12)21-19)6-7-22(18)20(24)16(14)10-25-11/h2-5,9-11,14-15,18,21H,6-8H2,1H3/t11-,14+,15-,18+/m1/s1
Isomeric Smiles
CC1[C@@H]([C@@H]2CC3C4=C(CCN3C(=O)C2=CO1)C5=CC=CC=C5N4)C=O
Cas Id
Ob Score
Mol Logp
2.7313
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.8150
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
17-Epinaucleidinal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
17-Epinaucleidinal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17-epinaucleidinal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
17-epinaucleidinal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
17-epinaucleidinal;naucleonidine;naucleidinal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Naucleidinal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Naucleidinal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Naucleidinal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Naucleidinal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Naucleonidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Naucleonidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Naucleonidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
宽叶乌檀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
波氏乌檀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
胆木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO SHI WU TAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DAN MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
KUAN YE WU TAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Broadleaf Fatheadtree*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Medicinal Fatheadtree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Poets Narcissus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,18R,19S,20S)-18-methyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaene-19-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,18R,19S,20S)-18-methyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaene-19-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:141926
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:141926
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4450885
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4450885
Role
alias
Source
HERB_v2
Preferred
No
Name
Naucleidinal
Role
alias
Source
HERB_v2
Preferred
No
Name
Naucleidinal
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

17-Epinaucleidinal17-epinaucleidinal;naucleonidine;naucleidinalNaucleonidine宽叶乌檀波氏乌檀胆木BO SHI WU TANDAN MUKUAN YE WU TANBroadleaf Fatheadtree*Medicinal FatheadtreePoets Narcissus(1S,18R,19S,20S)-18-methyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaene-19-carbaldehydeCHEBI:141926CHEMBL4450885

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN002046HBIN036405HBIN036406
Npass
NPC187811NPC210480
Tcmid
15299153006972
Pub Chem
1096973913762842850987801
Tcmbank
TCMBANKIN011284TCMBANKIN025162TCMBANKIN025233TCMBANKIN060303
Etcm Ingredient
17-EpinaucleidinalNaucleidinal
Itcmdb Generated
ITX-INGREDIENT-0A2FE490D572ITX-INGREDIENT-484D3572740EITX-INGREDIENT-D48B70185BFFITX-INGREDIENT-D7687644EC2CITX-INGREDIENT-F3B03F0146F5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H20N2O3/c1-11-15(9-23)14-8-18-19-13(12-4-2-3-5-17(12)21-19)6-7-22(18)20(24)16(14)10-25-11/h2-5,9-11,14-15,18,21H,6-8H2,1H3/t11-,14+,15-,18+/m1/s1InChI=1S/C20H20N2O3/c1-11-15(9-23)14-8-18-19-13(12-4-2-3-5-17(12)21-19)6-7-22(18)20(24)16(14)10-25-11/h2-5,9-11,14-15,18,21H,6-8H2,1H3/t11?,14-,15-,18?/m0/s1
Mol Wt
336.391
Smiles
CC1C(C2CC3C4=C(CCN3C(=O)C2=CO1)C5=CC=CC=C5N4)C=O
Mol Log P
2.731300000000001
In Ch Ikey
KCMWOWTUEWHAMM-MTAPVWLGSA-NKCMWOWTUEWHAMM-OPNLHGRLSA-N
Tcm Name
宽叶乌檀波氏乌檀胆木
Tcm Name2
BO SHI WU TANDAN MUKUAN YE WU TAN
Mol2 Path
/TCM_database/2007_3d_all/06973.mol2/TCM_database/2007_3d_all/15307.mol2/TCM_database/2007_3d_all/15308.mol2
Reference
21782178, 1521
Num Hdonors
1
Tcm Name En
Broadleaf Fatheadtree*Medicinal FatheadtreePoets Narcissus
Drug Likeness
0.815
Num Hacceptors
3
Isomeric Smiles
CC1[C@@H]([C@@H]2CC3C4=C(CCN3C(=O)C2=CO1)C5=CC=CC=C5N4)C=OC[C@@H]1[C@H]([C@@H]2C[C@H]3C4=C(CCN3C(=O)C2=CO1)C5=CC=CC=C5N4)C=O
Canonical Smiles
CC1C(C2CC3C4=C(CCN3C(=O)C2=CO1)C5=CC=CC=C5N4)C=O
Molecular Weight
336.150
Molecular Weight
336.4 g/mol
Molecular Formula
C20H20N2O3
Molecular Formula
C20H20N2O3
Molecular Formula
C20H20N2O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.9460.979
Quantitative Estimate Of Drug Likeness（Qed）
0.815