Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14185
- Core Entity Id
- 18934
- Source Entity Count
- 1
- Preferred Name
- Chavicine
- Name En
- Pubchem Id
- 1548912
- Smiles Canonical
- O=C(/C=C/C=C\c1ccc2c(c1)OCO2)N1CCCCC1
- Molecular Formula
- C17H19NO3
- Molecular Weight
- 285.3430
- Inchikey
- MXXWOMGUGJBKIW-BPMFVRGZSA-N
- Inchi
- InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3-
- Isomeric Smiles
- C1CCN(CC1)C(=O)/C=C/C=C\C2=CC3=C(C=C2)OCO3
- Cas Id
- 7780-20-3
- Ob Score
- 37.5249
- Mol Logp
- 2.9972
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6330
- Polar Surface Area
- 38.7600
- Molecular Volume
- 235.2900
- Alogp
- 2.8640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2E,4Z)-5-(1,3-Benzodioxol-5-Yl)-1-Piperidino-Penta-2,4-Dien-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2E,4Z)-5-(1,3-Benzodioxol-5-Yl)-1-Piperidino-Penta-2,4-Dien-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidino-penta-2,4-dien-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2e,4z)-5-(1,3-benzodioxol-5-yl)-1-piperidino-penta-2,4-dien-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2e,4z)-5-(1,3-benzodioxol-5-yl)-1-piperidino-penta-2,4-dien-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chavicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chavicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chavicine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isopiperine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isopiperine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
chavicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
chavicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isochavicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isochavicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isopiperine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isopiperine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
荜 茇(黑胡椒)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Black Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(Z,Z)-1-(5-(1,3-Benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)piperidine
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z,Z)-1-(5-(1,3-Benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)piperidine
Role
alias
Source
TCMBank
Preferred
No
Name
(Z,Z)-1-(5-(1,3-Benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)piperidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z,Z)-1-PIPEROYLPIPERIDINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z,Z)-1-PIPEROYLPIPERIDINE
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[5-(3,4-pentadienyl]piperidine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[5-(3,4-pentadienyl]piperidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-PENTADIEN-1-ONE, 5-(1,3-BENZODIOXOL-5-YL)-1-(1-PIPERIDINYL)-, (2E,4Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-PENTADIEN-1-ONE, 5-(1,3-BENZODIOXOL-5-YL)-1-(1-PIPERIDINYL)-, (2E,4Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-PENTADIEN-1-ONE, 5-(1,3-BENZODIOXOL-5-YL)-1-(1-PIPERIDINYL)-, (2Z,4E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-PENTADIEN-1-ONE, 5-(1,3-BENZODIOXOL-5-YL)-1-(1-PIPERIDINYL)-, (2Z,4E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
30511-76-3
Role
alias
Source
HERB_v2
Preferred
No
Name
30511-76-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
30511-77-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
30511-77-4
Role
alias
Source
HERB_v2
Preferred
No
Name
495-91-0
Role
alias
Source
TCMBank
Preferred
No
Name
495-91-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
495-91-0
Role
alias
Source
HERB_v2
Preferred
No
Name
95JV386FPD
Role
alias
Source
TCMBank
Preferred
No
Name
95JV386FPD
Role
alias
Source
itcmdb_public
Preferred
No
Name
95JV386FPD
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1LU7IN
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-94-62-2
Role
alias
Source
TCMBank
Preferred
No
Name
CHAVICINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
CHAVICINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1395862
Role
alias
Source
TCMBank
Preferred
No
Name
Chavicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chavicin
Role
alias
Source
HERB_v2
Preferred
No
Name
Chavicin
Role
alias
Source
TCMBank
Preferred
No
Name
Chavicine
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0144B
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0144B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isochavicine
Role
alias
Source
HERB_v2
Preferred
No
Name
Isochavicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
MXXWOMGUGJBKIW-PORYWJCVSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016355-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC242267
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC242267
Role
alias
Source
HERB_v2
Preferred
No
Name
PIPERIDINE, 1-((2E,4Z)-5-(1,3-BENZODIOXOL-5-YL)-1-OXO-2,4-PENTADIENYL)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
PIPERIDINE, 1-((2E,4Z)-5-(1,3-BENZODIOXOL-5-YL)-1-OXO-2,4-PENTADIENYL)-
Role
alias
Source
HERB_v2
Preferred
No
Name
PIPERIDINE, 1-((2Z,4E)-5-(1,3-BENZODIOXOL-5-YL)-1-OXO-2,4-PENTADIENYL)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
PIPERIDINE, 1-((2Z,4E)-5-(1,3-BENZODIOXOL-5-YL)-1-OXO-2,4-PENTADIENYL)-
Role
alias
Source
HERB_v2
Preferred
No
Name
PIPERINE, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
PIPERINE, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-, (E,Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Piperidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-, (E,Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-, (Z,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Piperidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-, (Z,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperidine, 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]-, (Z,Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
QTK8MIO5Z7
Role
alias
Source
HERB_v2
Preferred
No
Name
QTK8MIO5Z7
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL119081
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13151642
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13151642
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14171509
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14171509
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-95JV386FPD
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-95JV386FPD
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-95JV386FPD
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-QTK8MIO5Z7
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-QTK8MIO5Z7
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Z3C7H03C5M
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-Z3C7H03C5M
Role
alias
Source
HERB_v2
Preferred
No
Name
Z3C7H03C5M
Role
alias
Source
itcmdb_public
Preferred
No
Name
Z3C7H03C5M
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC5368587
Role
alias
Source
TCMBank
Preferred
No
Name
cis-Piperine
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Piperine
Role
alias
Source
TCMBank
Preferred
No
Name
cis-Piperine
Role
alias
Source
itcmdb_public
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
胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E,4Z)-5-(1,3-Benzodioxol-5-Yl)-1-Piperidino-Penta-2,4-Dien-1-OneIsopiperineisochavicine荜 茇(黑胡椒)Black Pepper(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one(Z,Z)-1-(5-(1,3-Benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)piperidine(Z,Z)-1-PIPEROYLPIPERIDINE1-[5-(3,4-pentadienyl]piperidine2,4-PENTADIEN-1-ONE, 5-(1,3-BENZODIOXOL-5-YL)-1-(1-PIPERIDINYL)-, (2E,4Z)-2,4-PENTADIEN-1-ONE, 5-(1,3-BENZODIOXOL-5-YL)-1-(1-PIPERIDINYL)-, (2Z,4E)-30511-76-330511-77-4495-91-095JV386FPDAC1LU7INCAS-94-62-2CHAVICINE [MI]CHEMBL1395862ChavicinHY-N0144BMXXWOMGUGJBKIW-PORYWJCVSA-NNCGC00016355-01NSC242267PIPERIDINE, 1-((2E,4Z)-5-(1,3-BENZODIOXOL-5-YL)-1-OXO-2,4-PENTADIENYL)-PIPERIDINE, 1-((2Z,4E)-5-(1,3-BENZODIOXOL-5-YL)-1-OXO-2,4-PENTADIENYL)-PIPERINE, (Z)-Piperidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-, (E,Z)-Piperidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-, (Z,E)-Piperidine, 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]-, (Z,Z)-QTK8MIO5Z7SCHEMBL119081SCHEMBL13151642SCHEMBL14171509UNII-95JV386FPDUNII-QTK8MIO5Z7UNII-Z3C7H03C5MZ3C7H03C5MZINC5368587cis-Piperine17.温里药(11-13)interior-warming medicinal胡椒HU JIAO
Cross References
Trusted external identifiers retained for this final record.
Cas
30511-76-330511-77-47780-20-3
Herb
HBIN005564HBIN020246HBIN030576HBIN031035
Npass
NPC118885NPC255817NPC302519
Tcmid
16374163753487
Tcmsp
MOL002864
Sym Map
SMIT05034SMIT14628SMIT17042SMIT17043
Tcm Id
337235035788
Pub Chem
154891215489131548914
Tcmbank
TCMBANKIN002712TCMBANKIN007982TCMBANKIN008853TCMBANKIN032071TCMBANKIN058619TCMBANKIN054051
Etcm Ingredient
chavicineisochavicineisopiperine
Itcmdb Generated
ITX-INGREDIENT-099EA47F1870ITX-INGREDIENT-22DA74654279ITX-INGREDIENT-567DB2B06F9EITX-INGREDIENT-8625BEB921A3ITX-INGREDIENT-A7B8DC5A097DITX-INGREDIENT-CC7ECCF717D4ITX-INGREDIENT-E1D06FB0F044ITX-INGREDIENT-05299DD7F4F8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43993
Jx
1.50934
Jy
1.57554
Bic
0.7081
Cic
0.95238
Phi
4.47847
Sic
0.78317
Log D
2.864
Sc 0
21
Sc 1
23
Sc 2
30
Type
Other ingredients
Alog P
2.864
Chi 0
14.4934
Chi 1
10.3265
Chi 2
8.78997
In Ch I
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3-InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2-,7-3+InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2-,7-3-
Mol Wt
285.3430000000001
Pmi X
51.86358.672967.2784
Cas Id
7780-20-330511-77-4
Energy
33.3935.6936.91
Sc 3 C
5
Sc 3 P
38
Smiles
C1([H])([H])Oc(c([H])c(\C([H])=C(/C(=C([H])/C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[H])[H])c([H])c3[H])c3O1C1([H])([H])Oc(c([H])c(\C([H])=C(/C(=C(\C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[H])[H])[H])c([H])c3[H])c3O1C1([H])([H])Oc(c([H])c(\C([H])=C([H])\C([H])=C([H])/C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c3[H])c3O1C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3
Zagreb
106
37 Flag
37
Chi 3 C
0.93982
Chi 3 P
7.37468
Chi V 0
11.956
Chi V 1
7.36117
Chi V 2
5.21687
C Count
17
Kappa 1
15.879
Kappa 2
8.02222
Kappa 3
4.48753
Mol Log P
2.997200000000001
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
82.977
Chi 3 Ch
0
Dipole X
4.416564.674515.23495
Dipole Y
0.206381.1451.75939
Dipole Z
-0.05334-0.06531-0.06844
Iac Mean
1.44811
In Ch Ikey
MXXWOMGUGJBKIW-BPMFVRGZSA-NMXXWOMGUGJBKIW-MFDSWNTHSA-NMXXWOMGUGJBKIW-PORYWJCVSA-N
Is Chiral
0
Ob Score
37.52493937.5249394437.52542.516744
Suppress
0
Tcm Name
荜 茇(黑胡椒)
Admet Bbb
0.122
Chi V 3 C
0.37858
Chi V 3 P
3.70294
Es Sum D O
11.931
Es Sum T N
0
E Adj Equ
269.87
E Adj Mag
354.413
Hba Count
3
Hbd Count
0
Iac Total
57.9247
Jurs Rasa
0.814040.81990.82488
Jurs Rncg
0.19433
Jurs Rncs
4.74748
Jurs Rpcg
0.37007
Jurs Rpcs
2.949613.21776
Jurs Rpsa
0.175110.180090.18595
Jurs Sasa
479.87485.464490.148
Jurs Tasa
393.446399.001400.45
Jurs Tpsa
85.01486.423591.1468
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
82.665982.77883.0152
Shadow Xz
51.258952.476953.1198
Shadow Yz
20.277921.767922.2425
Shadow Nu
4.238454.325994.35575
Tcm Name2
HU JIAO
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/17.温里药(11-13)/荜 茇(黑胡椒)/structure/chavicine.mol2/TCM_database/17.温里药(11-13)/荜 茇(黑胡椒)/structure/isochavicine.mol2/TCM_database/17.温里药(11-13)/荜 茇(黑胡椒)/structure/isopiperine.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.754594.8135.23942
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
10.595
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.0453
Kappa 2 Am
6.69605
Kappa 3 Am
3.59564
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.785
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.572
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.247
Es Sum Dss C
0.101
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.911
Jurs Dpsa 1
-189.555-192.252-201.283
Jurs Dpsa 3
46.281946.300648.0707
Jurs Fnsa 1
0.69750.6980.70532
Jurs Fnsa 2
-1.13409-1.13491-1.14681
Jurs Fnsa 3
-0.06998-0.07129-0.07333
Jurs Fpsa 1
0.294670.301990.30249
Jurs Fpsa 2
0.189640.194350.19468
Jurs Fpsa 3
0.024740.02520.02536
Jurs Pnsa 1
334.712338.858345.715
Jurs Pnsa 2
-544.215-550.955-562.105
Jurs Pnsa 3
-33.9695-34.2061-35.9417
Jurs Ppsa 1
144.433145.157146.606
Jurs Ppsa 3
12.094512.12912.3125
Jurs Wnsa 1
160.618164.504169.452
Jurs Wnsa 2
-261.152-267.469-275.515
Jurs Wnsa 3
-16.4145-16.491-17.6168
Jurs Wpsa 1
69.656670.793471.1722
Jurs Wpsa 3
5.80385.945015.97727
Num Pi Bonds
0
Tcm Name En
Black Pepper
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
38.513
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.521
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
4
Num H Donors
0
Admet Alog P98
2.864
Admet Ext Ppb
4.96323
Drug Likeness
0.633
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
1
Es Count S Ch3
0
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
3
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
4.270854.45074.46144
Shadow Xyfrac
0.660760.669950.69753
Shadow Xzfrac
0.756470.765510.76896
Shadow Yzfrac
0.744280.75270.76081
Strain Energy
21.7621.9322.23
Es Count Ss Ch2
6
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
285.136
Molecular Sasa
509.026
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.94717.220617.3463
Shadow Ylength
6.841347.26497.31175
Shadow Zlength
3.980733.982383.99838
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
C1CCN(CC1)C(=O)/C=C/C=C\C2=CC3=C(C=C2)OCO3C1CCN(CC1)C(=O)/C=C\C=C/C2=CC3=C(C=C2)OCO3C1CCN(CC1)C(=O)/C=C\C=C\C2=CC3=C(C=C2)OCO3
Molecular Savol
447.297
Molecule Weight
285.37
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.62793
Admet Solubility
-3.853
Canonical Smiles
C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3
Herb Alias Names
Isochavicine30511-77-4UNII-QTK8MIO5Z7QTK8MIO5Z7Piperidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-, (E,Z)-(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one2,4-PENTADIEN-1-ONE, 5-(1,3-BENZODIOXOL-5-YL)-1-(1-PIPERIDINYL)-, (2E,4Z)-PIPERIDINE, 1-((2E,4Z)-5-(1,3-BENZODIOXOL-5-YL)-1-OXO-2,4-PENTADIENYL)-SCHEMBL13151642HY-N0144B
Minimized Energy
11.6313.7614.68
Molecular Weight
285.140
Molecular Volume
235.29237.69
Molecular Weight
285.338285.34285.34 g/mol
Molecule Formula
C17H19NO3
Num Macro Chains
0
Molecular Formula
C17H19NO3
Molecular Formula
C17H19NO3
Molecular Formula
C17H19NO3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
50.6771
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.857
Admet Ext Hepatotoxic
-4.51305
Admet Unknown Alog P98
0
Molecular Surface Area
293.28
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
4
Molecular Polar Surface Area
38.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.099
Admet Ext Ppb Applicability#Md
12.1141
Fda Maximum Daily Dose (Fdamdd)
0.4580.6440.806
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1576
Admet Ext Ppb Applicability#Mdpvalue
0.072863
Molecular Fractional Polar Surface Area
0.132
Admet Ext Hepatotoxic Applicability#Md
10.3269
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002092
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.04205
Quantitative Estimate Of Drug Likeness（Qed）
0.633