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Herb: 6Ingredient: 1Target: 3Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27205
- Core Entity Id
- 33424
- Source Entity Count
- 1
- Preferred Name
- Xylopine
- Name En
- Pubchem Id
- 160503
- Smiles Canonical
- COC1=CC2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5
- Molecular Formula
- C18H17NO3
- Molecular Weight
- 295.3380
- Inchikey
- RFWCCZDSXIZJMF-CQSZACIVSA-N
- Inchi
- InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/t14-/m1/s1
- Isomeric Smiles
- COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5
- Cas Id
- Ob Score
- Mol Logp
- 2.8338
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8780
- Polar Surface Area
- 39.7200
- Molecular Volume
- 232.2100
- Alogp
- 2.8150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-beta-phenethyl-3-(3,4-methylenedioxy phenyl)propenamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-beta-phenethyl-3-(3,4-methylenedioxy phenyl)propenamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xylopine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Xylopine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xylopine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xylopine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
牛心番荔枝;稀疏木瓣树;大叶瓜泰木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU XIN FAN LI ZHI;XI SHU MU BAN SHU;Xylopia discreta;DA YE GUA TAI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BuIIocksheart CustardappIe;Discrete Xylopia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-xylopine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12R)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12R)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
517-71-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
517-71-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6abeta-Noraporphine, 9-methoxy-1,2-(methylenedioxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6abeta-Noraporphine, 9-methoxy-1,2-(methylenedioxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4NQM
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4NQM
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1Q6ZQZ
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1Q6ZQZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anolobine, O-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anolobine, O-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10083
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10083
Role
alias
Source
HERB_v2
Preferred
No
Name
NNZ7TH999H
Role
alias
Source
itcmdb_public
Preferred
No
Name
NNZ7TH999H
Role
alias
Source
HERB_v2
Preferred
No
Name
Xylopine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
N-beta-phenethyl-3-(3,4-methylenedioxy phenyl)propenamide牛心番荔枝;稀疏木瓣树;大叶瓜泰木NIU XIN FAN LI ZHI;XI SHU MU BAN SHU;Xylopia discreta;DA YE GUA TAI MUBuIIocksheart CustardappIe;Discrete Xylopia*(-)-xylopine(12R)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene517-71-56abeta-Noraporphine, 9-methoxy-1,2-(methylenedioxy)-AC1L4NQMAC1Q6ZQZAnolobine, O-methyl-CHEBI:10083NNZ7TH999H
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036427HBIN048527
Npass
NPC304659NPC86144
Tcmid
1707222802
Pub Chem
160503
Tcmbank
TCMBANKIN009635TCMBANKIN057600
Etcm Ingredient
Xylopine
Itcmdb Generated
ITX-INGREDIENT-1D64BC924CD4ITX-INGREDIENT-301AE2366E82
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75444
Jx
1.77744
Jy
1.84387
Bic
0.75088
Cic
0.70499
Phi
2.69444
Sic
0.84191
Log D
2.726
Sc 0
22
Sc 1
26
Sc 2
39
Alog P
2.815
Chi 0
14.6814
Chi 1
10.8477
Chi 2
9.94326
In Ch I
InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/t14-/m1/s1
Mol Wt
295.338
Pmi X
190.598
Energy
47.72
Sc 3 C
9
Sc 3 P
59
Smiles
COC1=CC2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5c12c(OC([H])([H])O1)c3c([C@]([H])(C([H])([H])c(c([H])c(OC([H])([H])[H])c([H])c4[H])c34)N([H])C([H])([H])C5([H])[H])c5c2[H]
Zagreb
130
Chi 3 C
1.36517
Chi 3 P
9.32776
Chi V 0
12.4399
Chi V 1
7.70961
Chi V 2
6.04206
Kappa 1
14.3521
Kappa 2
5.52268
Kappa 3
2.18328
Mol Log P
2.833800000000001
Sc 3 Ch
0
Alog P Mr
82.96
Chi 3 Ch
0
Dipole X
-0.84965
Dipole Y
-5.10441
Dipole Z
-0.38196
Iac Mean
1.45718
In Ch Ikey
RFWCCZDSXIZJMF-CQSZACIVSA-N
Is Chiral
0
Tcm Name
牛心番荔枝;稀疏木瓣树;大叶瓜泰木
Admet Bbb
0.09
Chi V 3 C
0.69102
Chi V 3 P
4.92848
Es Sum D O
0
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
3
Hbd Count
1
Iac Total
56.8303
Jurs Rasa
0.81467
Jurs Rncg
0.22525
Jurs Rncs
5.21328
Jurs Rpcg
0.28383
Jurs Rpcs
13.9847
Jurs Rpsa
0.18532
Jurs Sasa
445.298
Jurs Tasa
362.772
Jurs Tpsa
82.5254
Num Atoms
22
Num Bonds
26
Num Rings
5
Shadow Xy
80.0082
Shadow Xz
41.1755
Shadow Yz
33.3755
Shadow Nu
2.78404
Tcm Name2
NIU XIN FAN LI ZHI;XI SHU MU BAN SHU;Xylopia discreta;DA YE GUA TAI MU
V Adj Equ
238.196
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/9020.mol2
Reference
658, 900
Chi V 3 Ch
0
Dipole Mag
5.1887
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
16.85
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7875
Kappa 2 Am
4.63561
Kappa 3 Am
1.7599
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.486
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
9.254
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
1.712
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.649
Es Sum Sss N
0
Jurs Dpsa 1
-150.153
Jurs Dpsa 3
43.9608
Jurs Fnsa 1
0.66859
Jurs Fnsa 2
-1.03675
Jurs Fnsa 3
-0.06951
Jurs Fpsa 1
0.3314
Jurs Fpsa 2
0.1852
Jurs Fpsa 3
0.02921
Jurs Pnsa 1
297.725
Jurs Pnsa 2
-461.662
Jurs Pnsa 3
-30.9494
Jurs Ppsa 1
147.573
Jurs Ppsa 3
13.0114
Jurs Wnsa 1
132.576
Jurs Wnsa 2
-205.577
Jurs Wnsa 3
-13.7817
Jurs Wpsa 1
65.7137
Jurs Wpsa 3
5.79394
Num Pi Bonds
0
Tcm Name En
BuIIocksheart CustardappIe;Discrete Xylopia*
Admet Psa 2 D
39.6
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
3.359
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.354
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.815
Admet Ext Ppb
1.603
Drug Likeness
0.878
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
24
Organic Count
22
Rad Of Gyration
2.98198
Shadow Xyfrac
0.60907
Shadow Xzfrac
0.71467
Shadow Yzfrac
0.70735
Strain Energy
35.97
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
295.121
Molecular Sasa
483.485
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6649
Shadow Ylength
10.372
Shadow Zlength
4.54912
Admet Bbb Level
1
Isomeric Smiles
COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5
Molecular Savol
424.974
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.98326
Admet Solubility
-4.864
Canonical Smiles
COC1=CC2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5
Herb Alias Names
Xylopine517-71-5(-)-xylopineNNZ7TH999H6abeta-Noraporphine, 9-methoxy-1,2-(methylenedioxy)-CHEBI:10083(12R)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaeneAC1L4NQMAC1Q6ZQZAnolobine, O-methyl-
Minimized Energy
11.75
Molecular Weight
295.120
Molecular Volume
232.21
Molecular Weight
295.3 g/mol295.332
Num Macro Chains
0
Molecular Formula
C18H17NO3
Molecular Formula
C18H17NO3
Molecular Formula
C18H17NO3
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
49.8308
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.147
Admet Ext Hepatotoxic
3.91884
Admet Unknown Alog P98
0
Molecular Surface Area
272.78
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
39.72
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.103
Admet Ext Ppb Applicability#Md
8.86398
Fda Maximum Daily Dose (Fdamdd)
0.943
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5857
Admet Ext Ppb Applicability#Mdpvalue
0.998243
Molecular Fractional Polar Surface Area
0.145
Admet Ext Hepatotoxic Applicability#Md
9.81115
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0008
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.132727
Quantitative Estimate Of Drug Likeness（Qed）
0.878