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
- 27168
- Core Entity Id
- 33383
- Source Entity Count
- 1
- Preferred Name
- Nauclealine a
- Name En
- Pubchem Id
- 5324480
- Smiles Canonical
- C=CC1=COC(=O)C2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4
- Molecular Formula
- C20H14N2O3
- Molecular Weight
- 330.3430
- Inchikey
- PFHFCRSABQWBLK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H14N2O3/c1-2-11-10-25-20(24)17-14(11)9-16-18-13(7-8-22(16)19(17)23)12-5-3-4-6-15(12)21-18/h2-6,9-10,21H,1,7-8H2
- Isomeric Smiles
- C=CC1=COC(=O)C2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4
- Cas Id
- Ob Score
- Mol Logp
- 3.3021
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nauclealine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nauclealine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nauclealine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nauclealine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19-ethenyl-17-oxa-3,13-diazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(21),2(10),4,6,8,15(20),18-heptaene-14,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
19-ethenyl-17-oxa-3,13-diazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(21),2(10),4,6,8,15(20),18-heptaene-14,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
359795-07-6
Role
alias
Source
HERB_v2
Preferred
No
Name
359795-07-6
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
19-ethenyl-17-oxa-3,13-diazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(21),2(10),4,6,8,15(20),18-heptaene-14,16-dione359795-07-6
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036388
Npass
NPC224633
Tcmid
15282
Pub Chem
5324480
Tcmbank
TCMBANKIN037174
Etcm Ingredient
Nauclealine A
Itcmdb Generated
ITX-INGREDIENT-8F02E621EB1C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H14N2O3/c1-2-11-10-25-20(24)17-14(11)9-16-18-13(7-8-22(16)19(17)23)12-5-3-4-6-15(12)21-18/h2-6,9-10,21H,1,7-8H2
Mol Wt
330.343
Smiles
C=CC1=COC(=O)C2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4
Mol Log P
3.302100000000001
In Ch Ikey
PFHFCRSABQWBLK-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/15290.mol2
Reference
3074
Num Hdonors
1
Drug Likeness
0.582
Num Hacceptors
4
Isomeric Smiles
C=CC1=COC(=O)C2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4
Canonical Smiles
C=CC1=COC(=O)C2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4
Herb Alias Names
19-ethenyl-17-oxa-3,13-diazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(21),2(10),4,6,8,15(20),18-heptaene-14,16-dione19-ethenyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),18-heptaene-14,16-dione359795-07-6
Molecular Weight
330.100
Molecular Weight
330.3 g/mol
Molecular Formula
C20H14N2O3
Molecular Formula
C20H14N2O3
Molecular Formula
C20H14N2O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.895
Quantitative Estimate Of Drug Likeness（Qed）
0.582