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: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27547
- Core Entity Id
- 33803
- Source Entity Count
- 1
- Preferred Name
- Nfp
- Name En
- Pubchem Id
- 137321165
- Smiles Canonical
- C1CCN(CC1)C=O
- Molecular Formula
- C26H28FN3O4
- Molecular Weight
- 465.5250
- Inchikey
- JRUPWWCGTBJDNY-LNMFUWNLSA-N
- Inchi
- InChI=1S/C26H28FN3O4/c27-17-12-28-9-6-16(17)24(32)29-18-5-7-26(33)20-11-15-3-4-19(31)22-21(15)25(26,23(18)34-22)8-10-30(20)13-14-1-2-14/h3-4,6,9,12,14,18,20,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t18-,20-,23+,25?,26-/m1/s1
- Isomeric Smiles
- C1C[C@]2([C@H]3CC4=C5C2(CCN3CC6CC6)[C@H]([C@@H]1NC(=O)C7=C(C=NC=C7)F)OC5=C(C=C4)O)O
- Cas Id
- 2591-86-8
- Ob Score
- 69.1940
- Mol Logp
- 2.2890
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nfp
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
NFP
Role
preferred
Source
TCMBank
Preferred
Yes
Name
NFP
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nfp
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nfp
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nfp
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Formylpiperidine
Role
alias
Source
TCMBank
Preferred
No
Name
1-Piperidinecarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-epoxy-6beta-[(3'-fluoro-4'-pyridyl)acetamido]morphinan
Role
alias
Source
HERB_v2
Preferred
No
Name
17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-epoxy-6beta-[(3'-fluoro-4'-pyridyl)acetamido]morphinan
Role
alias
Source
itcmdb_public
Preferred
No
Name
2591-86-8
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-15238
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 219-986-0
Role
alias
Source
TCMBank
Preferred
No
Name
F17407_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
FPI
Role
alias
Source
TCMBank
Preferred
No
Name
Formylpiperidine
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL10185
Role
alias
Source
itcmdb_public
Preferred
No
Name
GTPL10185
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H
Role
alias
Source
TCMBank
Preferred
No
Name
N-Formylpiperidin
Role
alias
Source
TCMBank
Preferred
No
Name
N-Formylpiperidin [German]
Role
alias
Source
TCMBank
Preferred
No
Name
N-Formylpiperidine
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 404158
Role
alias
Source
TCMBank
Preferred
No
Name
NSC1066
Role
alias
Source
TCMBank
Preferred
No
Name
Piperidine, 1-formyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Piperidine-1-carboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Piperidine-N-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Piperidinoformamide
Role
alias
Source
TCMBank
Preferred
No
Name
SBB004316
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T6NTJ AVH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00388699
Role
alias
Source
TCMBank
Preferred
No
Name
compound 1 [PMID: 30608693]
Role
alias
Source
HERB_v2
Preferred
No
Name
compound 1 [PMID: 30608693]
Role
alias
Source
itcmdb_public
Preferred
No
Name
piperidine-1-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Formylpiperidine1-Piperidinecarboxaldehyde17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-epoxy-6beta-[(3'-fluoro-4'-pyridyl)acetamido]morphinan2591-86-8AI3-15238EINECS 219-986-0F17407_ALDRICHFPIFormylpiperidineGTPL10185InChI=1/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5HN-FormylpiperidinN-Formylpiperidin [German]N-FormylpiperidineNSC 404158NSC1066Piperidine, 1-formyl-Piperidine-1-carboxaldehydePiperidine-N-carbaldehydePiperidinoformamideSBB004316WLN: T6NTJ AVHZINC00388699compound 1 [PMID: 30608693]piperidine-1-carbaldehyde
Cross References
Trusted external identifiers retained for this final record.
Cas
2591-86-8
Herb
HBIN036858
Tcmsp
MOL002842
Sym Map
SMIT05015
Pub Chem
13732116517429
Tcmbank
TCMBANKIN026267
Etcm Ingredient
NFP
Itcmdb Generated
ITX-INGREDIENT-B8AB254FE36B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H28FN3O4/c27-17-12-28-9-6-16(17)24(32)29-18-5-7-26(33)20-11-15-3-4-19(31)22-21(15)25(26,23(18)34-22)8-10-30(20)13-14-1-2-14/h3-4,6,9,12,14,18,20,23,31,33H,1-2,5,7-8,10-11,13H2,(H,29,32)/t18-,20-,23+,25?,26-/m1/s1
Mol Wt
465.5250000000001
Cas Id
2591-86-8
Smiles
C1CCN(CC1)C=O
Mol Log P
2.289000000000001
Version
v1,v2
In Ch Ikey
JRUPWWCGTBJDNY-LNMFUWNLSA-N
Ob Score
69.19469.1942489969.194249
Suppress
0
Num Hdonors
3
Drug Likeness
0.642
Num Hacceptors
6
Isomeric Smiles
C1C[C@]2([C@H]3CC4=C5C2(CCN3CC6CC6)[C@H]([C@@H]1NC(=O)C7=C(C=NC=C7)F)OC5=C(C=C4)O)O
Molecule Weight
113.18
Canonical Smiles
C1CC1CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)NC(=O)C7=C(C=NC=C7)F
Herb Alias Names
GTPL10185compound 1 [PMID: 30608693]17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-epoxy-6beta-[(3'-fluoro-4'-pyridyl)acetamido]morphinan
Molecular Weight
113.080
Molecular Weight
113.16
Molecular Formula
C6H11NO
Molecular Formula
C6H11NO
Molecular Formula
C26H28FN3O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.079
Quantitative Estimate Of Drug Likeness（Qed）
0.457