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
- 39193
- Core Entity Id
- 71495
- Source Entity Count
- 1
- Preferred Name
- 19-oxo-gelsenicine
- Name En
- Pubchem Id
- 5320330
- Smiles Canonical
- CC(=O)C1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC
- Molecular Formula
- C19H20N2O4
- Molecular Weight
- 340.3790
- Inchikey
- YYZFZZKNFUTDNE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H20N2O4/c1-10(22)17-11-7-16-19(8-14(20-17)12(11)9-25-16)13-5-3-4-6-15(13)21(24-2)18(19)23/h3-6,11-12,14,16H,7-9H2,1-2H3
- Isomeric Smiles
- CC(=O)C1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.6696
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
19-Oxo-gelsenicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
19-oxo-gelsenicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
19-oxo-gelsenicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19-oxo-gelsenicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002211
Npass
NPC270286
Tcmid
16327
Pub Chem
5320330
Tcmbank
TCMBANKIN012702
Etcm Ingredient
19-Oxo-gelsenicine
Itcmdb Generated
ITX-INGREDIENT-52670A68D309
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H20N2O4/c1-10(22)17-11-7-16-19(8-14(20-17)12(11)9-25-16)13-5-3-4-6-15(13)21(24-2)18(19)23/h3-6,11-12,14,16H,7-9H2,1-2H3
Mol Wt
340.3790000000001
Smiles
CC(=O)C1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC
Mol Log P
1.6696
In Ch Ikey
YYZFZZKNFUTDNE-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.821
Num Hacceptors
5
Isomeric Smiles
CC(=O)C1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC
Canonical Smiles
CC(=O)C1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC
Molecular Weight
340.140
Molecular Formula
C19H20N2O4
Molecular Formula
C19H20N2O4
Molecular Formula
C19H20N2O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.882
Quantitative Estimate Of Drug Likeness（Qed）
0.821