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
- 27182
- Core Entity Id
- 33399
- Source Entity Count
- 1
- Preferred Name
- Nauclefiline
- Name En
- Pubchem Id
- 6438926
- Smiles Canonical
- CC=C1COC=C2C1CC3C4=C(CCN3C2=O)C5=CC=CC=C5N4
- Molecular Formula
- C20H20N2O2
- Molecular Weight
- 320.3920
- Inchikey
- TZNARHUZRAGMMF-AKDXWBRRSA-N
- Inchi
- InChI=1S/C20H20N2O2/c1-2-12-10-24-11-16-15(12)9-18-19-14(7-8-22(18)20(16)23)13-5-3-4-6-17(13)21-19/h2-6,11,15,18,21H,7-10H2,1H3/b12-2-/t15-,18-/m0/s1
- Isomeric Smiles
- C/C=C\1/COC=C2[C@H]1C[C@H]3C4=C(CCN3C2=O)C5=CC=CC=C5N4
- Cas Id
- Ob Score
- Mol Logp
- 3.4740
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nauclefiline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nauclefiline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nauclefiline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
nauclefiline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,19E,20S)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,19E,20S)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
102358-19-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
102358-19-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxayohimban-21-one, 19,20-didehydro-16-ethylidene-, (15beta,16E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxayohimban-21-one, 19,20-didehydro-16-ethylidene-, (15beta,16E)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,19E,20S)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one102358-19-0Oxayohimban-21-one, 19,20-didehydro-16-ethylidene-, (15beta,16E)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036402
Npass
NPC42815
Tcmid
15296
Pub Chem
6438926
Tcmbank
TCMBANKIN003738
Etcm Ingredient
Nauclefiline
Itcmdb Generated
ITX-INGREDIENT-7069689FE548
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20N2O2/c1-2-12-10-24-11-16-15(12)9-18-19-14(7-8-22(18)20(16)23)13-5-3-4-6-17(13)21-19/h2-6,11,15,18,21H,7-10H2,1H3/b12-2-/t15-,18-/m0/s1
Mol Wt
320.3919999999999
Smiles
CC=C1COC=C2C1CC3C4=C(CCN3C2=O)C5=CC=CC=C5N4
Mol Log P
3.474000000000002
In Ch Ikey
TZNARHUZRAGMMF-AKDXWBRRSA-N
Num Hdonors
1
Drug Likeness
0.755
Num Hacceptors
2
Isomeric Smiles
C/C=C\1/COC=C2[C@H]1C[C@H]3C4=C(CCN3C2=O)C5=CC=CC=C5N4
Canonical Smiles
CC=C1COC=C2C1CC3C4=C(CCN3C2=O)C5=CC=CC=C5N4
Herb Alias Names
102358-19-0Oxayohimban-21-one, 19,20-didehydro-16-ethylidene-, (15beta,16E)-(1S,19E,20S)-19-ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
Molecular Weight
320.150
Molecular Weight
320.4 g/mol
Molecular Formula
C20H20N2O2
Molecular Formula
C20H20N2O2
Molecular Formula
C20H20N2O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.919
Quantitative Estimate Of Drug Likeness（Qed）
0.755