Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27175
- Core Entity Id
- 33391
- Source Entity Count
- 1
- Preferred Name
- Nauclechine
- Name En
- Pubchem Id
- 101306783
- Smiles Canonical
- COC(=O)C1=C2CC3C4=C(CCN3CC(C2=CN=C1)O)C5=CC=CC=C5N4
- Molecular Formula
- C21H21N3O3
- Molecular Weight
- 363.4170
- Inchikey
- ZPOUUMSSFPBHFP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H21N3O3/c1-27-21(26)16-10-22-9-15-14(16)8-18-20-13(6-7-24(18)11-19(15)25)12-4-2-3-5-17(12)23-20/h2-5,9-10,18-19,23,25H,6-8,11H2,1H3
- Isomeric Smiles
- COC(=O)C1=C2CC3C4=C(CCN3CC(C2=CN=C1)O)C5=CC=CC=C5N4
- Cas Id
- Ob Score
- Mol Logp
- 2.5384
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nauclechine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nauclechine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nauclechine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nauclechine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
迪氏乌檀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI SHI WU TAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Diderrichi Fatheadtree*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6H-Pyrido[4'',3'':4',5']azepino[1',2':1,2]pyrido[3,4-b]indole-1-carboxylic acid, 5,8,9,14,14a,15-hexahydro-5-hydroxy-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Pyrido[4'',3'':4',5']azepino[1',2':1,2]pyrido[3,4-b]indole-1-carboxylic acid, 5,8,9,14,14a,15-hexahydro-5-hydroxy-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 5-hydroxy-5,8,9,14,14b,15-hexahydro-6H-pyrido[4'',3'':4',5']azepino[1',2':1,2]pyrido[3,4-b]indole-1-carboxylate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 5-hydroxy-5,8,9,14,14b,15-hexahydro-6H-pyrido[4'',3'':4',5']azepino[1',2':1,2]pyrido[3,4-b]indole-1-carboxylate #
Role
alias
Source
HERB_v2
Preferred
No
Name
ZPOUUMSSFPBHFP-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
ZPOUUMSSFPBHFP-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
迪氏乌檀DI SHI WU TANDiderrichi Fatheadtree*6H-Pyrido[4'',3'':4',5']azepino[1',2':1,2]pyrido[3,4-b]indole-1-carboxylic acid, 5,8,9,14,14a,15-hexahydro-5-hydroxy-, methyl esterMethyl 5-hydroxy-5,8,9,14,14b,15-hexahydro-6H-pyrido[4'',3'':4',5']azepino[1',2':1,2]pyrido[3,4-b]indole-1-carboxylate #ZPOUUMSSFPBHFP-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036395
Tcmid
15289
Pub Chem
101306783632456
Tcmbank
TCMBANKIN038087
Etcm Ingredient
Nauclechine
Itcmdb Generated
ITX-INGREDIENT-E3FD4C748765
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H21N3O3/c1-27-21(26)16-10-22-9-15-14(16)8-18-20-13(6-7-24(18)11-19(15)25)12-4-2-3-5-17(12)23-20/h2-5,9-10,18-19,23,25H,6-8,11H2,1H3
Mol Wt
363.417
Mol Log P
2.5384
In Ch Ikey
ZPOUUMSSFPBHFP-UHFFFAOYSA-N
Tcm Name
迪氏乌檀
Tcm Name2
DI SHI WU TAN
Mol2 Path
/TCM_database/2007_3d_all/15297.mol2
Reference
2178, 1521
Num Hdonors
2
Tcm Name En
Diderrichi Fatheadtree*
Drug Likeness
0.65
Num Hacceptors
5
Isomeric Smiles
COC(=O)C1=C2CC3C4=C(CCN3CC(C2=CN=C1)O)C5=CC=CC=C5N4
Canonical Smiles
COC(=O)C1=C2CC3C4=C(CCN3CC(C2=CN=C1)O)C5=CC=CC=C5N4
Herb Alias Names
ZPOUUMSSFPBHFP-UHFFFAOYSA-N6H-Pyrido[4'',3'':4',5']azepino[1',2':1,2]pyrido[3,4-b]indole-1-carboxylic acid, 5,8,9,14,14a,15-hexahydro-5-hydroxy-, methyl esterMethyl 5-hydroxy-5,8,9,14,14b,15-hexahydro-6H-pyrido[4'',3'':4',5']azepino[1',2':1,2]pyrido[3,4-b]indole-1-carboxylate #
Molecular Weight
363.160
Molecular Weight
363.4 g/mol
Molecular Formula
C21H21N3O3
Molecular Formula
C21H21N3O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.964
Quantitative Estimate Of Drug Likeness（Qed）
0.650