Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 10Ingredient: 1Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34073
- Core Entity Id
- 41069
- Source Entity Count
- 1
- Preferred Name
- (s)-trans-cyclanoline
- Name En
- Pubchem Id
- 9884460
- Smiles Canonical
- COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3C[N@@+]1(C)CC2
- Molecular Formula
- C20H24NO4+
- Molecular Weight
- 342.4150
- Inchikey
- LKLWVKCEYSPQHL-BJQOMGFOSA-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
- 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
- 280.5700
- Alogp
- 1.7930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(S)-trans-Cyclanoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-trans-Cyclanoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(s)-trans-cyclanoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(s)-trans-cyclanoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
海南青牛胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI NAN QING NIU DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hainan Tinospora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海南青牛胆HAI NAN QING NIU DANHainan Tinospora
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044970
Npass
NPC172204
Tcmid
26075
Pub Chem
9884460
Tcmbank
TCMBANKIN008313
Etcm Ingredient
(S)-trans-Cyclanoline
Itcmdb Generated
ITX-INGREDIENT-1E944483E933ITX-INGREDIENT-2118B4C133EF
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
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
115.964
Energy
30.48
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
Alog P Mr
94.615
Chi 3 Ch
0
Dipole X
3.10098
Dipole Y
-3.12284
Dipole Z
0.34108
Iac Mean
1.44169
In Ch Ikey
LKLWVKCEYSPQHL-BJQOMGFOSA-O
Is Chiral
0
Tcm Name
海南青牛胆
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
0.76066
Jurs Rncg
0.22195
Jurs Rncs
10.4163
Jurs Rpcg
0.16628
Jurs Rpcs
0
Jurs Rpsa
0.23933
Jurs Sasa
512.157
Jurs Tasa
389.582
Jurs Tpsa
122.575
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
91.5616
Shadow Xz
58.1426
Shadow Yz
31.1614
Shadow Nu
3.06989
Tcm Name2
HAI NAN QING NIU DAN
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/1804.mol2
Reference
687
Chi V 3 Ch
0
Dipole Mag
4.41412
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
72.3364
Jurs Dpsa 3
59.1007
Jurs Fnsa 1
0.42938
Jurs Fnsa 2
-0.69287
Jurs Fnsa 3
-0.09161
Jurs Fpsa 1
0.57061
Jurs Fpsa 2
0.51305
Jurs Fpsa 3
0.02378
Jurs Pnsa 1
219.91
Jurs Pnsa 2
-354.855
Jurs Pnsa 3
-46.9166
Jurs Ppsa 1
292.247
Jurs Ppsa 3
12.1842
Jurs Wnsa 1
112.629
Jurs Wnsa 2
-181.741
Jurs Wnsa 3
-24.0287
Jurs Wpsa 1
149.676
Jurs Wpsa 3
6.24019
Num Pi Bonds
0
Tcm Name En
Hainan Tinospora
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
3.32747
Shadow Xyfrac
0.63994
Shadow Xzfrac
0.62899
Shadow Yzfrac
0.6686
Strain Energy
30.61
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
16.8456
Shadow Ylength
8.49344
Shadow Zlength
5.48735
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
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
Minimized Energy
-0.13
Molecular Weight
342.170
Molecular Volume
280.57
Molecular Weight
342.409
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)
0.994
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
2.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.393278
Quantitative Estimate Of Drug Likeness（Qed）
0.824