Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Reference: 12Target: 12Links: 32
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30099
- Core Entity Id
- 36641
- Source Entity Count
- 1
- Preferred Name
- Piplartine
- Name En
- Pubchem Id
- 637858
- Smiles Canonical
- COc1cc(/C=C\C(=O)N2CCC=CC2=O)cc(OC)c1OC
- Molecular Formula
- C17H19NO5
- Molecular Weight
- 317.3410
- Inchikey
- VABYUUZNAVQNPG-BQYQJAHWSA-N
- Inchi
- InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=O
- Cas Id
- 20069-09-4
- Ob Score
- 96.6450
- Mol Logp
- 2.0407
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7780
- Polar Surface Area
- 65.0600
- Molecular Volume
- 265.1300
- Alogp
- 2.1350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-Piplartine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cis-Piplartine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-piplartine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-piplartine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Piplartine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Piplartine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Piplartine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Piplartine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Piplartine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cis-Piplartine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
荜苃根;荜苃;长柄胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI BA GEN;BI BA;CHANG BING HU JIAO;Piper cenocladum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Long Pepper Root ;Longstal k Pepper* ;Longstalk Pepper*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-1-(3-(3,4,5-trimethoxyphenyl)acryloyl)-5,6-dihydropyridin-2(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-(3-(3,4,5-trimethoxyphenyl)acryloyl)-5,6-dihydropyridin-2(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-PIPLARTINE
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-PIPLARTINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(2Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(2Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(Z)-1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-5,6-dihydropyridin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(Z)-3-(3,4,5-trimethoxyphenyl)acryloyl]-5,6-dihydropyridin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-[3-(3,4,5-Trimethoxy-phenyl)-acryloyl]-5,6-dihydro-1H-pyridin-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[3-(3,4,5-Trimethoxy-phenyl)-acryloyl]-5,6-dihydro-1H-pyridin-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[3-(3,4,5-Trimethoxy-phenyl)-acryloyl]-5,6-dihydro-1H-pyridin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
2(1H)-Pyridinone, 5,6-dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(1H)-Pyridinone, 5,6-dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(1H)-pyridinone, 5,6-dihydro-1-[(2Z)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(1H)-pyridinone, 5,6-dihydro-1-[(2Z)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(1H)-pyridinone, 5,6-dihydro-1-[(2Z)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
20069-09-4
Role
alias
Source
HERB_v2
Preferred
No
Name
20069-09-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
8(Z)-N-(12,13,14-Trimethoxycinnamoyl)-Delta3-pyridin-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8(Z)-N-(12,13,14-Trimethoxycinnamoyl)-Delta3-pyridin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
8(Z)-N-(12,13,14-Trimethoxycinnamoyl)-Delta3-pyridin-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAS-20069-09-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CAS-20069-09-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAS-20069-09-4
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8241
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8241
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1456697
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1456697
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00075706
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00075706
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00016746-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00016746-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00016746-01
Role
alias
Source
TCMBank
Preferred
No
Name
Piperlongumine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperlongumine
Role
alias
Source
HERB_v2
Preferred
No
Name
SGD66V4SVJ
Role
alias
Source
HERB_v2
Preferred
No
Name
SGD66V4SVJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SGD66V4SVJ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-SGD66V4SVJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
piperlongumine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Piper nigrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
(2E)-1-(1,2,5,6-Tetrahydro-2-oxopyridine-1-yl)-3-(3,4,5-trimethoxyphenyl)-2-propene-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1-[3-(3,4,5-Trimethoxyphenyl)acryloyl]-5,6-dihydropyridin-2(1H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-5,6-Dihydro-1-[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-2(1H)-pyridinone
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoyl]-5,6-dihydro-2(1H)-pyridinone #
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,5,6-trihydropyridin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
2(1H)-Pyridinone, 5,6-dihydro-1-(1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2(1H)-Pyridinone,5,6-dihydro-1-[(2E)-1-oxo- 3-(3,4,5-trimethoxyphenyl)-2-propenyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
2659AH
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-2875
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-Dihydro-1-(1-oxo-3-[3,4,5-trimethoxyphenyl]-trans-2-propenyl)-2[1H]-pyridinone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-Dihydro-1-(3,4,5-trimethoxycinnamoyl)-2(1H)-pyridinone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-Dihydro-1-(3,4,5-trimethoxycinnamoyl)-2(1H)-pyridone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-Dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]-2(1H)-pyridinone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-Dihydro-1-[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-2(1H)-pyridinone, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
A1-00162
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LCV4N
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001541
Role
alias
Source
TCMBank
Preferred
No
Name
AK326371
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS024284776
Role
alias
Source
TCMBank
Preferred
No
Name
AM-730/20761034
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000560
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K24132293-001-05-3
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K24132293-001-09-5
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K24132293-001-16-0
Role
alias
Source
TCMBank
Preferred
No
Name
BRD2293
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000508
Role
alias
Source
TCMBank
Preferred
No
Name
C-54604
Role
alias
Source
TCMBank
Preferred
No
Name
C10166
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-214375
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:92424
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL465843
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1569J10
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2096J10
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2234K24
Role
alias
Source
TCMBank
Preferred
No
Name
J-012992
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002153903
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-741-398
Role
alias
Source
TCMBank
Preferred
No
Name
N-(3,4,5-Trimethoxycinnamoyl)-D3-piperidin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00096028-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00096028-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00096028-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00096028-04
Role
alias
Source
TCMBank
Preferred
No
Name
P2361
Role
alias
Source
TCMBank
Preferred
No
Name
PPLGM
Role
alias
Source
TCMBank
Preferred
No
Name
Piperlongumin
Role
alias
Source
TCMBank
Preferred
No
Name
Piperlongumine, >=97% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
Piplartin
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000604
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000604
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_399
Role
alias
Source
TCMBank
Preferred
No
Name
Prop-2-en-1-one, 3-(3,4,5-trimethoxyphenyl)-1-(2,3-dihydropyridin-6(1H)-one-1-yl)-
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL173092
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2465593
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001233252
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1505135
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000841248
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000841248-2
Role
alias
Source
TCMBank
Preferred
No
Name
ST079382
Role
alias
Source
TCMBank
Preferred
No
Name
VABYUUZNAVQNPG-BQYQJAHWSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZB015157
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC899053
Role
alias
Source
TCMBank
Preferred
No
Name
s7551
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cis-Piplartine荜苃根;荜苃;长柄胡椒BI BA GEN;BI BA;CHANG BING HU JIAO;Piper cenocladumLong Pepper Root ;Longstal k Pepper* ;Longstalk Pepper*(E)-1-(3-(3,4,5-trimethoxyphenyl)acryloyl)-5,6-dihydropyridin-2(1H)-one(Z)-PIPLARTINE1-[(2Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one1-[(Z)-1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-5,6-dihydropyridin-2-one1-[(Z)-3-(3,4,5-trimethoxyphenyl)acryloyl]-5,6-dihydropyridin-2-one1-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2-one1-[3-(3,4,5-Trimethoxy-phenyl)-acryloyl]-5,6-dihydro-1H-pyridin-2-one2(1H)-Pyridinone, 5,6-dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]-2(1H)-pyridinone, 5,6-dihydro-1-[(2Z)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-20069-09-48(Z)-N-(12,13,14-Trimethoxycinnamoyl)-Delta3-pyridin-2-oneCAS-20069-09-4CHEBI:8241CHEMBL1456697InChI=1/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7MFCD00075706NCGC00016746-01PiperlongumineSGD66V4SVJUNII-SGD66V4SVJ胡椒Piper nigrum17.温里药(11-13)interior-warming medicinal(2E)-1-(1,2,5,6-Tetrahydro-2-oxopyridine-1-yl)-3-(3,4,5-trimethoxyphenyl)-2-propene-1-one(E)-1-[3-(3,4,5-Trimethoxyphenyl)acryloyl]-5,6-dihydropyridin-2(1H)-one(E)-5,6-Dihydro-1-[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-2(1H)-pyridinone1-[(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoyl]-5,6-dihydro-2(1H)-pyridinone #1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,5,6-trihydropyridin-2-one2(1H)-Pyridinone, 5,6-dihydro-1-(1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)-, (E)-2(1H)-Pyridinone,5,6-dihydro-1-[(2E)-1-oxo- 3-(3,4,5-trimethoxyphenyl)-2-propenyl]-2659AH4CN-28755,6-Dihydro-1-(1-oxo-3-[3,4,5-trimethoxyphenyl]-trans-2-propenyl)-2[1H]-pyridinone5,6-Dihydro-1-(3,4,5-trimethoxycinnamoyl)-2(1H)-pyridinone5,6-Dihydro-1-(3,4,5-trimethoxycinnamoyl)-2(1H)-pyridone5,6-Dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]-2(1H)-pyridinone5,6-Dihydro-1-[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-2(1H)-pyridinone, 9CIA1-00162AC1LCV4NACon1_001541AK326371AKOS024284776AM-730/20761034BPBio1_000560BRD-K24132293-001-05-3BRD-K24132293-001-09-5BRD-K24132293-001-16-0BRD2293BSPBio_000508C-54604C10166CCG-214375CHEBI:92424CHEMBL465843HMS1569J10HMS2096J10HMS2234K24J-012992MLS002153903MolPort-001-741-398N-(3,4,5-Trimethoxycinnamoyl)-D3-piperidin-2-oneNCGC00096028-01NCGC00096028-02NCGC00096028-03NCGC00096028-04P2361PPLGMPiperlonguminPiperlongumine, >=97% (HPLC)PiplartinPrestwick2_000604Prestwick3_000604Prestwick_399Prop-2-en-1-one, 3-(3,4,5-trimethoxyphenyl)-1-(2,3-dihydropyridin-6(1H)-one-1-yl)-SCHEMBL173092SCHEMBL2465593SMR001233252SPECTRUM1505135SR-01000841248SR-01000841248-2ST079382VABYUUZNAVQNPG-BQYQJAHWSA-NZB015157ZINC899053s7551
Cross References
Trusted external identifiers retained for this final record.
Cas
20069-09-4
Hit
C0316
Herb
HBIN020916HBIN040107HBIN040085
Npass
NPC214036
Tcmid
1745821888
Tcmsp
MOL002848
Sym Map
SMIT05020SMIT17254
Tcm Id
1603988115252152541600216004161911619423681
Pub Chem
637858643764
Tcmbank
TCMBANKIN003867TCMBANKIN056977TCMBANKIN014603TCMBANKIN061771
Etcm Ingredient
Piplartine
Itcmdb Generated
ITX-INGREDIENT-2B54D13E1989ITX-INGREDIENT-3B2C4FCCBC4BITX-INGREDIENT-F3151B7DA7F8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.46857
Jx
2.13205
Jy
2.26576
Bic
0.70012
Cic
1.05498
Phi
5.81001
Sic
0.76677
Log D
2.135
Sc 0
23
Sc 1
24
Sc 2
32
Type
Other ingredients
Alog P
2.135
Chi 0
16.8196
Chi 1
11.1001
Chi 2
9.22641
In Ch I
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7-
Mol Wt
317.3410000000001
Pmi X
126.569
Cas Id
20069-09-4
Energy
42.74
Sc 3 C
7
Sc 3 P
42
Smiles
C1([H])=C([H])C([H])([H])C([H])([H])N(C(=O)\C([H])=C([H])/c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])C1=OCOC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O
Zagreb
112
37 Flag
37
Chi 3 C
1.28102
Chi 3 P
7.9423
Chi V 0
13.3668
Chi V 1
7.10444
Chi V 2
4.81116
C Count
17
Kappa 1
19.3264
Kappa 2
9.4746
Kappa 3
4.98866
Mol Log P
2.0407
N Count
1
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
87.473
Chi 3 Ch
0
Dipole X
-1.47734
Dipole Y
-4.12018
Dipole Z
-0.22514
Iac Mean
1.53976
In Ch Ikey
VABYUUZNAVQNPG-BQYQJAHWSA-NVABYUUZNAVQNPG-FPLPWBNLSA-N
Is Chiral
0
Ob Score
96.64596.6451356696.645136
Suppress
0
Tcm Name
荜苃根;荜苃;长柄胡椒
Admet Bbb
-0.357
Chi V 3 C
0.44957
Chi V 3 P
3.41727
Es Sum D O
23.77
Es Sum T N
0
E Adj Equ
289.877
E Adj Mag
384
Hba Count
5
Hbd Count
0
Iac Total
64.6702
Jurs Rasa
0.81344
Jurs Rncg
0.17097
Jurs Rncs
1.6121
Jurs Rpcg
0.24593
Jurs Rpcs
2.13843
Jurs Rpsa
0.18655
Jurs Sasa
513.665
Jurs Tasa
417.84
Jurs Tpsa
95.8246
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
92.3861
Shadow Xz
46.8885
Shadow Yz
29.2187
Shadow Nu
3.8817
Tcm Name2
BI BA GEN;BI BA;CHANG BING HU JIAO;Piper cenocladum
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/6924.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
4.38281
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
15.77
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.0798
Kappa 2 Am
7.82385
Kappa 3 Am
3.92478
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.45
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.175
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.138
Es Sum Dss C
-0.65
Es Sum S Ch3
4.567
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.202
Jurs Dpsa 1
33.1504
Jurs Dpsa 3
44.4665
Jurs Fnsa 1
0.46773
Jurs Fnsa 2
-0.94785
Jurs Fnsa 3
-0.05665
Jurs Fpsa 1
0.53226
Jurs Fpsa 2
0.5301
Jurs Fpsa 3
0.02991
Jurs Pnsa 1
240.257
Jurs Pnsa 2
-486.877
Jurs Pnsa 3
-29.099
Jurs Ppsa 1
273.408
Jurs Ppsa 3
15.3675
Jurs Wnsa 1
123.412
Jurs Wnsa 2
-250.092
Jurs Wnsa 3
-14.9471
Jurs Wpsa 1
140.44
Jurs Wpsa 3
7.89375
Num Pi Bonds
0
Tcm Name En
Long Pepper Root ;Longstal k Pepper* ;Longstalk Pepper*
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
64.744
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.072
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
2.659
Admet Ext Ppb
0.295038
Drug Likeness
0.778
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
2
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
3.82162
Shadow Xyfrac
0.60358
Shadow Xzfrac
0.76025
Shadow Yzfrac
0.741
Strain Energy
25.48
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
317.126
Molecular Sasa
535.133
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4726
Shadow Ylength
9.89237
Shadow Zlength
3.98603
Level1 Name En
interior-warming medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=OCOC1=CC(=CC(=C1OC)OC)/C=C\C(=O)N2CCC=CC2=O
Molecular Savol
471.847
Molecule Weight
317.37
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.27367
Admet Solubility
-3.544
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O
Herb Alias Names
(Z)-PIPLARTINE1-[3-(3,4,5-Trimethoxy-phenyl)-acryloyl]-5,6-dihydro-1H-pyridin-2-oneCHEMBL1456697NCGC00016746-01CAS-20069-09-48(Z)-N-(12,13,14-Trimethoxycinnamoyl)-Delta3-pyridin-2-one1-[(2Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one2(1H)-pyridinone, 5,6-dihydro-1-[(2Z)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-InChI=1/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7
Minimized Energy
17.26
Molecular Weight
317.130
Molecular Volume
265.13
Molecular Weight
317.336317.34
Num Macro Chains
0
Molecular Formula
C17H19NO5
Molecular Formula
C17H19NO5
Molecular Formula
C17H19NO5
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
83.547
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.749
Admet Ext Hepatotoxic
-4.05974
Admet Unknown Alog P98
0
Molecular Surface Area
343.92
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
65.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.156
Admet Ext Ppb Applicability#Md
12.2952
Fda Maximum Daily Dose (Fdamdd)
0.059
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8811
Admet Ext Ppb Applicability#Mdpvalue
0.046563
Molecular Fractional Polar Surface Area
0.189
Admet Ext Hepatotoxic Applicability#Md
11.273
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00251
Quantitative Estimate Of Drug Likeness（Qed）
0.614