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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19463
- Core Entity Id
- 24815
- Source Entity Count
- 1
- Preferred Name
- Fugapavine
- Name En
- Pubchem Id
- 121336
- Smiles Canonical
- CN1CCC2=CC3=C(C4=C2C1CC45C=CC(=O)C=C5)OCO3
- Molecular Formula
- C18H17NO3
- Molecular Weight
- 295.3380
- Inchikey
- NMVDXQMYKKNYFO-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/t13-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC3=C(C4=C2[C@@H]1CC45C=CC(=O)C=C5)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 2.2809
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7360
- Polar Surface Area
- 38.7700
- Molecular Volume
- 233.2300
- Alogp
- 2.2910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fugapavine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fugapavine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fugapavine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
fugapavine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(12S)-11-methylspiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12S)-11-methylspiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1093-07-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1093-07-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-Methyl-2'a,3',4',5'-tetrahydro-2'H,8'H-spiro[cyclohexa-2,5-diene-1,1'-cyclopenta[ij][1,3]dioxolo[4,5-g]isoquinolin]-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-Methyl-2'a,3',4',5'-tetrahydro-2'H,8'H-spiro[cyclohexa-2,5-diene-1,1'-cyclopenta[ij][1,3]dioxolo[4,5-g]isoquinolin]-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09588
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09588
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6705
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6705
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90911090
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90911090
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mecambrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mecambrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107306
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107306
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-mecambrin
Role
alias
Source
TCMBank
Preferred
No
Name
Fugapavine+V2J2:T3I5J2:TJ2:R2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
威尔士绿绒蒿; 一现罂粟; 长果罂粟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEI ER SHI LV RONG HAO; YI XIAN YING SU; CHANG GUO YING SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Welsh Poppy; Fugacious Poppy*; Long-headed Poppy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(12S)-11-methylspiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one1093-07-83'-Methyl-2'a,3',4',5'-tetrahydro-2'H,8'H-spiro[cyclohexa-2,5-diene-1,1'-cyclopenta[ij][1,3]dioxolo[4,5-g]isoquinolin]-4-oneC09588CHEBI:6705DTXSID90911090MecambrineQ27107306(-)-mecambrinFugapavine+V2J2:T3I5J2:TJ2:R2威尔士绿绒蒿; 一现罂粟; 长果罂粟WEI ER SHI LV RONG HAO; YI XIAN YING SU; CHANG GUO YING SUWelsh Poppy; Fugacious Poppy*; Long-headed Poppy
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026809HBIN034613
Npass
NPC137078
Tcmid
373697979
Pub Chem
121336
Tcmbank
TCMBANKIN007198TCMBANKIN061358TCMBANKIN053538
Etcm Ingredient
Fugapavine
Itcmdb Generated
ITX-INGREDIENT-0A69059D330EITX-INGREDIENT-344AA9976A32
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78875
Jx
1.76647
Jy
1.82977
Bic
0.75775
Cic
0.67067
Phi
2.41389
Sic
0.8496
Log D
0.731
Sc 0
22
Sc 1
26
Sc 2
41
Alog P
2.291
Chi 0
14.897
Chi 1
10.6783
Chi 2
10.4213
In Ch I
InChI=1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/t13-/m0/s1
Mol Wt
295.3380000000001
Pmi X
195.057
Energy
51.66
Sc 3 C
12
Sc 3 P
62
Smiles
CN1CCC2=CC3=C(C4=C2C1CC45C=CC(=O)C=C5)OCO3
Zagreb
134
Chi 3 C
1.947
Chi 3 P
9.58112
Chi V 0
12.4645
Chi V 1
7.76411
Chi V 2
6.61808
Kappa 1
14.3521
Kappa 2
4.99702
Kappa 3
1.9771
Mol Log P
2.2809
Sc 3 Ch
0
Alog P Mr
85.259
Chi 3 Ch
0
Dipole X
1.41293
Dipole Y
3.32473
Dipole Z
-0.33778
Iac Mean
1.45718
In Ch Ikey
NMVDXQMYKKNYFO-ZDUSSCGKSA-N
Is Chiral
0
Tcm Name
威尔士绿绒蒿;
一现罂粟;
长果罂粟
Admet Bbb
-0.055
Chi V 3 C
1.09389
Chi V 3 P
5.47487
Es Sum D O
11.603
Es Sum T N
0
E Adj Equ
360.37
E Adj Mag
521.319
Hba Count
3
Hbd Count
0
Iac Total
56.8303
Jurs Rasa
0.79347
Jurs Rncg
0.20844
Jurs Rncs
5.27083
Jurs Rpcg
0.27819
Jurs Rpcs
1.88134
Jurs Rpsa
0.20652
Jurs Sasa
444.715
Jurs Tasa
352.87
Jurs Tpsa
91.8455
Num Atoms
22
Num Bonds
26
Num Rings
5
Shadow Xy
72.6325
Shadow Xz
47.2371
Shadow Yz
40.4254
Shadow Nu
1.98821
Tcm Name2
WEI ER SHI LV RONG HAO;
YI XIAN YING SU;
CHANG GUO YING SU
V Adj Equ
238.196
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/3152.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.62826
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
11.465
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7604
Kappa 2 Am
4.16176
Kappa 3 Am
1.5827
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.154
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.714
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.495
Es Sum Dss C
0.059
Es Sum S Ch3
2.182
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.417
Jurs Dpsa 1
-237.969
Jurs Dpsa 3
44.4182
Jurs Fnsa 1
0.76755
Jurs Fnsa 2
-1.16343
Jurs Fnsa 3
-0.07577
Jurs Fpsa 1
0.23244
Jurs Fpsa 2
0.14839
Jurs Fpsa 3
0.02411
Jurs Pnsa 1
341.342
Jurs Pnsa 2
-517.392
Jurs Pnsa 3
-33.6949
Jurs Ppsa 1
103.373
Jurs Ppsa 3
10.7233
Jurs Wnsa 1
151.8
Jurs Wnsa 2
-230.092
Jurs Wnsa 3
-14.9847
Jurs Wpsa 1
45.9716
Jurs Wpsa 3
4.76881
Num Pi Bonds
0
Tcm Name En
Welsh Poppy;
Fugacious Poppy*;
Long-headed Poppy
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
3.34
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.384
Es Sum Sss Nh
0
Es Sum Ssss C
-0.236
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.291
Admet Ext Ppb
-5.64332
Drug Likeness
0.736
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
1
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
4
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
24
Organic Count
22
Rad Of Gyration
2.65752
Shadow Xyfrac
0.55757
Shadow Xzfrac
0.65645
Shadow Yzfrac
0.617
Strain Energy
22.21
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
295.121
Molecular Sasa
463.7
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9611
Shadow Ylength
10.8907
Shadow Zlength
6.01601
Admet Bbb Level
2
Isomeric Smiles
CN1CCC2=CC3=C(C4=C2[C@@H]1CC45C=CC(=O)C=C5)OCO3
Molecular Savol
409.615
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.4767
Admet Solubility
-4.491
Canonical Smiles
CN1CCC2=CC3=C(C4=C2C1CC45C=CC(=O)C=C5)OCO3
Herb Alias Names
Mecambrine1093-07-8(-)-Mecambrine(12S)-11-methylspiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-oneC09588CHEBI:6705DTXSID90911090Q271073063'-Methyl-2'a,3',4',5'-tetrahydro-2'H,8'H-spiro[cyclohexa-2,5-diene-1,1'-cyclopenta[ij][1,3]dioxolo[4,5-g]isoquinolin]-4-one
Minimized Energy
29.45
Molecular Weight
295.120
Molecular Volume
233.23
Molecular Weight
295.3 g/mol
Num Macro Chains
0
Molecular Formula
C18H17NO3
Molecular Formula
C18H17NO3
Molecular Formula
C18H17NO3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
0
Molecular Polar Sasa
50.6771
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.349
Admet Ext Hepatotoxic
-1.14121
Admet Unknown Alog P98
0
Molecular Surface Area
276.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
38.77
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.109
Admet Ext Ppb Applicability#Md
12.1366
Fda Maximum Daily Dose (Fdamdd)
0.944
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.5257
Admet Ext Ppb Applicability#Mdpvalue
0.069079
Molecular Fractional Polar Surface Area
0.14
Admet Ext Hepatotoxic Applicability#Md
11.7757
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000396
Quantitative Estimate Of Drug Likeness（Qed）
0.736