Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30090
- Core Entity Id
- 36631
- Source Entity Count
- 1
- Preferred Name
- Piperolein b
- Name En
- Pubchem Id
- 21580213
- Smiles Canonical
- C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3
- Molecular Formula
- C21H29NO3
- Molecular Weight
- 343.4670
- Inchikey
- FAXXHNWVMKTOFF-UXBLZVDNSA-N
- Inchi
- InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+
- Isomeric Smiles
- C1CCN(CC1)C(=O)CCCCCC/C=C/C2=CC3=C(C=C2)OCO3
- Cas Id
- 30505-89-6
- Ob Score
- 32.2560
- Mol Logp
- 4.7816
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.6380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Piperolein B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Piperolein B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Piperolein B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Piperolein b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Piperolein b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Black Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnon-8-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnon-8-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
30505-89-6
Role
alias
Source
HERB_v2
Preferred
No
Name
30505-89-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_000259
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_000259
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:177772
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:177772
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL256214
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL256214
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000205
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000205
Role
alias
Source
itcmdb_public
Preferred
No
Name
PIPERROLEIN B
Role
alias
Source
HERB_v2
Preferred
No
Name
PIPERROLEIN B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperoleine B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperoleine B
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15471329
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15471329
Role
alias
Source
itcmdb_public
Preferred
No
Name
piperoleine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
piperolein b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
胡椒HU JIAOBlack Pepper(E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnon-8-en-1-one30505-89-6ACon1_000259CHEBI:177772CHEMBL256214MEGxp0_000205PIPERROLEIN BPiperoleine BSCHEMBL15471329
Cross References
Trusted external identifiers retained for this final record.
Cas
30505-89-6
Herb
HBIN040095HBIN040097
Npass
NPC225745
Tcmid
17455
Tcmsp
MOL002847
Sym Map
SMIT05019SMIT17253
Tcm Id
160719303
Pub Chem
21580213
Tcmbank
TCMBANKIN011569TCMBANKIN058623
Etcm Ingredient
Piperolein B
Itcmdb Generated
ITX-INGREDIENT-4379D3FA314DITX-INGREDIENT-91FC9DFD0FEE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+
Mol Wt
343.4670000000001
Cas Id
30505-89-6
Smiles
C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3
Mol Log P
4.781600000000005
Version
v1,v2
In Ch Ikey
FAXXHNWVMKTOFF-UXBLZVDNSA-N
Ob Score
32.2559620932.256
Suppress
1
Tcm Name
胡椒
Tcm Name2
HU JIAO
Mol2 Path
/TCM_database/2007_3d_all/17469.mol2
Reference
3240, 4753
Num Hdonors
0
Tcm Name En
Black Pepper
Drug Likeness
0.638
Num Hacceptors
3
Isomeric Smiles
C1CCN(CC1)C(=O)CCCCCC/C=C/C2=CC3=C(C=C2)OCO3
Molecule Weight
343.51
Canonical Smiles
C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3
Herb Alias Names
PIPERROLEIN BPiperoleine B30505-89-6(E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnon-8-en-1-oneCHEMBL256214MEGxp0_000205SCHEMBL15471329ACon1_000259CHEBI:177772
Molecular Weight
343.210
Molecular Weight
343.5 g/mol
Molecular Formula
C21H29NO3
Molecular Formula
C21H29NO3
Molecular Formula
C21H29NO3
Num Rotatable Bonds
8
Link Ingredient Id
5019.0
Fda Maximum Daily Dose (Fdamdd)
0.216
Quantitative Estimate Of Drug Likeness（Qed）
0.638