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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10308
- Core Entity Id
- 14618
- Source Entity Count
- 1
- Preferred Name
- Cyclanoline
- Name En
- Pubchem Id
- 3082134
- Smiles Canonical
- COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3C[N@+]1(C)CC2
- Molecular Formula
- C20H24NO4+
- Molecular Weight
- 342.4150
- Inchikey
- LKLWVKCEYSPQHL-KKSFZXQISA-O
- Inchi
- InChI=1S/C20H23NO4/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1
- Isomeric Smiles
- C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)O)OC
- Cas Id
- Ob Score
- 2.6386
- Mol Logp
- 2.9151
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8240
- Polar Surface Area
- 58.9200
- Molecular Volume
- 281.2500
- Alogp
- 1.7930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-cyclanoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-cyclanoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclanoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cyclanoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclanoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclanoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclanoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
方剂;防己;南轮环藤;朱砂莲;阔果蓟罂粟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FANG JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fourstamen Stephania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Cyclanoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Cyclanoline
Role
alias
Source
HERB_v2
Preferred
No
Name
(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
18556-27-9
Role
alias
Source
HERB_v2
Preferred
No
Name
18556-27-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
77QC59KBD2
Role
alias
Source
HERB_v2
Preferred
No
Name
77QC59KBD2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:76923
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:76923
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cissamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cissamine
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00171789
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00171789
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-77QC59KBD2
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-77QC59KBD2
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,12BS)-4,11-DIHYDROXY-3,10-DIMETHOXY-6-METHYL-7,8,12B,13-TETRAHYDRO-5H-6-AZATETRAPHEN-6-IUM
Role
alias
Source
TCMBank
Preferred
No
Name
(7S,13aS)-2,9-dihydroxy-3,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinolinium
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-cis-N-methylscoulerine
Role
alias
Source
TCMBank
Preferred
No
Name
(S,S)-N-methylscoulerine
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Dibenzo(a,g)quinolizinium, 5,8,13,13a-tetrahydro-2,9-dihydroxy-3,10-dimethoxy-7-methyl-, (7S-cis)-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MIY8A
Role
alias
Source
TCMBank
Preferred
No
Name
S-trans-cyclanoline
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC255226625
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Alpha-cyclanoline方剂;防己;南轮环藤;朱砂莲;阔果蓟罂粟FANG JIFourstamen Stephania(-)-Cyclanoline(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol18556-27-977QC59KBD2CHEBI:76923CissamineDTXSID00171789UNII-77QC59KBD2(6S,12BS)-4,11-DIHYDROXY-3,10-DIMETHOXY-6-METHYL-7,8,12B,13-TETRAHYDRO-5H-6-AZATETRAPHEN-6-IUM(7S,13aS)-2,9-dihydroxy-3,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinolinium(S)-cis-N-methylscoulerine(S,S)-N-methylscoulerine6H-Dibenzo(a,g)quinolizinium, 5,8,13,13a-tetrahydro-2,9-dihydroxy-3,10-dimethoxy-7-methyl-, (7S-cis)-AC1MIY8AS-trans-cyclanolineZINC255226625
Cross References
Trusted external identifiers retained for this final record.
Cas
18556-27-9
Herb
HBIN015478HBIN022093HBIN020930
Npass
NPC78990
Tcmid
3733344583747
Tcmsp
MOL002344
Sym Map
SMIT00151SMIT14684
Tcm Id
532619752222735296
Pub Chem
3082134
Tcmbank
TCMBANKIN033168TCMBANKIN054553TCMBANKIN054552TCMBANKIN058005
Etcm Ingredient
CyclanolineCissamine
Itcmdb Generated
ITX-INGREDIENT-55D09D3FD76DITX-INGREDIENT-5C73E3834E24ITX-INGREDIENT-1B6018DBCC1EITX-INGREDIENT-7B90A01FEAE1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73366
Jx
1.75961
Jy
1.83383
Bic
0.73389
Cic
0.91019
Phi
3.93953
Sic
0.804
Log D
1.693
Sc 0
25
Sc 1
28
Sc 2
43
Type
Other ingredients
Alog P
1.793
Chi 0
17.7672
Chi 1
11.9637
Chi 2
11.3087
In Ch I
InChI=1S/C20H23NO4/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1
Mol Wt
342.415
Pmi X
119.803
Energy
34.67
Sc 3 C
13
Sc 3 P
62
Smiles
c1([H])c(C([H])([H])C([H])([H])[N@@+](C([H])([H])[H])(C([H])([H])c(c(O[H])c(OC([H])([H])[H])c([H])c2[H])c2C3([H])[H])[C@@]34[H])c4c([H])c(O[H])c1OC([H])([H])[H]
Zagreb
142
Chi 3 C
2.28742
Chi 3 P
10.398
Chi V 0
14.8733
Chi V 1
8.58279
Chi V 2
7.30802
Kappa 1
18.3673
Kappa 2
6.86641
Kappa 3
3.02185
Mol Log P
2.915100000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
94.615
Chi 3 Ch
0
Dipole X
3.09323
Dipole Y
-3.24161
Dipole Z
0.85053
Iac Mean
1.44169
In Ch Ikey
LKLWVKCEYSPQHL-KKSFZXQISA-O
Is Chiral
0
Ob Score
2.6386209122.639
Suppress
0
Tcm Name
方剂;防己;南轮环藤;朱砂莲;阔果蓟罂粟
Admet Bbb
-0.541
Chi V 3 C
1.42329
Chi V 3 P
5.93935
Es Sum D O
0
Es Sum T N
0
E Adj Equ
391.21
E Adj Mag
552.659
Hba Count
2
Hbd Count
2
Iac Total
70.6431
Jurs Rasa
0.76114
Jurs Rncg
0.22195
Jurs Rncs
10.5115
Jurs Rpcg
0.16628
Jurs Rpcs
0
Jurs Rpsa
0.23885
Jurs Sasa
519.454
Jurs Tasa
395.378
Jurs Tpsa
124.075
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
86.3444
Shadow Xz
66.7113
Shadow Yz
34.8507
Shadow Nu
2.84463
Tcm Name2
FANG JI
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/1805.mol2
Reference
658, 661
Chi V 3 Ch
0
Dipole Mag
4.56064
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
20.815
Es Sum Ss O
10.541
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6947
Kappa 2 Am
5.89938
Kappa 3 Am
2.51064
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.714
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.099
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
5.393
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
74.7008
Jurs Dpsa 3
59.6546
Jurs Fnsa 1
0.42809
Jurs Fnsa 2
-0.6908
Jurs Fnsa 3
-0.09135
Jurs Fpsa 1
0.5719
Jurs Fpsa 2
0.5142
Jurs Fpsa 3
0.02349
Jurs Pnsa 1
222.376
Jurs Pnsa 2
-358.834
Jurs Pnsa 3
-47.4514
Jurs Ppsa 1
297.077
Jurs Ppsa 3
12.2032
Jurs Wnsa 1
115.514
Jurs Wnsa 2
-186.398
Jurs Wnsa 3
-24.6488
Jurs Wpsa 1
154.318
Jurs Wpsa 3
6.33902
Num Pi Bonds
0
Tcm Name En
Fourstamen Stephania
Admet Psa 2 D
59.491
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.511
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.264
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0.825
Nplus O Count
5
Num H Donors
2
Admet Alog P98
1.793
Admet Ext Ppb
-18.7741
Drug Likeness
0.824
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
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
21
Organic Count
25
Rad Of Gyration
3.30754
Shadow Xyfrac
0.64082
Shadow Xzfrac
0.68769
Shadow Yzfrac
0.73577
Strain Energy
30.64
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
1
Molecular Mass
342.171
Molecular Sasa
539.663
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.6117
Shadow Ylength
8.11112
Shadow Zlength
5.83965
Admet Bbb Level
3
Isomeric Smiles
C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)O)OC
Molecular Savol
470.917
Molecule Weight
342.45
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.50513
Admet Solubility
-2.884
Canonical Smiles
C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)O)OC
Herb Alias Names
CyclanolineCissamine18556-27-977QC59KBD2(-)-Cyclanoline(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol(-)-CissamineUNII-77QC59KBD2CHEBI:76923DTXSID00171789
Minimized Energy
4.03
Molecular Weight
342.170
Molecular Volume
281.25
Molecular Weight
342.409
Molecule Formula
C20H24NO4+
Num Macro Chains
0
Molecular Formula
C20H24NO4+
Molecular Formula
C20H24NO4
Molecular Formula
C20H24NO4+
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
89.0626
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.095
Admet Ext Hepatotoxic
-3.24555
Admet Unknown Alog P98
0
Molecular Surface Area
358.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
58.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.165
Admet Ext Ppb Applicability#Md
9.41232
Fda Maximum Daily Dose (Fdamdd)
0.990
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9803
Admet Ext Ppb Applicability#Mdpvalue
0.983379
Molecular Fractional Polar Surface Area
0.164
Admet Ext Hepatotoxic Applicability#Md
9.12853
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000028
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.393278
Quantitative Estimate Of Drug Likeness（Qed）
0.824