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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9867
- Core Entity Id
- 14136
- Source Entity Count
- 1
- Preferred Name
- Agroclavin
- Name En
- Pubchem Id
- 287403
- Smiles Canonical
- CC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
- Molecular Formula
- C16H18N2
- Molecular Weight
- 238.3340
- Inchikey
- XJOOMMHNYOJWCZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3
- Isomeric Smiles
- CC1=CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C
- Cas Id
- 548-42-5
- Ob Score
- 47.7068
- Mol Logp
- 3.0679
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6990
- Polar Surface Area
- 19.0300
- Molecular Volume
- 199.6200
- Alogp
- 3.1220
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agroclavin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Agroclavin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agroclavin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Agroclavin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Agroclavine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agroclavine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agroclavine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Agroclavine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
麦角菌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAI JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ergot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-agroclavine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-agroclavine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,10R)-agroclavine
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R,10R)-agroclavine
Role
alias
Source
itcmdb_public
Preferred
No
Name
548-42-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
548-42-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6,8-Dimethyl-8,9-didehydroergoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,8-Dimethyl-8,9-didehydroergoline
Role
alias
Source
HERB_v2
Preferred
No
Name
7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,8-dimethylergoline
Role
alias
Source
HERB_v2
Preferred
No
Name
8,8-dimethylergoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,9-Didehydro-6,8-dimethylergoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,9-Didehydro-6,8-dimethylergoline
Role
alias
Source
HERB_v2
Preferred
No
Name
BS-1242
Role
alias
Source
itcmdb_public
Preferred
No
Name
BS-1242
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 2099
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 2099
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1999620
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1999620
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10970144
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10970144
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-947-3
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-947-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergoline, 8,9-didehydro-6,8-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergoline, 8,9-didehydro-6,8-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergoline,9-didehydro-6,8-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergoline,9-didehydro-6,8-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC93132
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC93132
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-A8SW57GO7T
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-A8SW57GO7T
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Agroclavine麦角菌MAI JIAOErgot(-)-agroclavine(5R,10R)-agroclavine548-42-56,8-Dimethyl-8,9-didehydroergoline7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline8,8-dimethylergoline8,9-Didehydro-6,8-dimethylergolineBS-1242CCRIS 2099CHEMBL1999620DTXSID10970144EINECS 208-947-3Ergoline, 8,9-didehydro-6,8-dimethyl-Ergoline,9-didehydro-6,8-dimethyl-NSC93132UNII-A8SW57GO7T
Cross References
Trusted external identifiers retained for this final record.
Cas
548-42-5
Herb
HBIN014912HBIN014913
Npass
NPC206819
Tcmid
763
Tcmsp
MOL005266
Sym Map
SMIT07050
Tcm Id
7104
Pub Chem
287403699306073484
Tcmbank
TCMBANKIN055016
Etcm Ingredient
Agroclavine
Itcmdb Generated
ITX-INGREDIENT-0B52D89B3489ITX-INGREDIENT-D7F568C4D2AB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.83659
Jx
1.96493
Jy
2.00137
Bic
0.80687
Cic
0.33333
Phi
2.01083
Sic
0.92006
Log D
2.98
Sc 0
18
Sc 1
21
Sc 2
32
Type
Other ingredients
Alog P
3.122
Chi 0
12.2757
Chi 1
8.73718
Chi 2
8.38688
In Ch I
InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1
Mol Wt
238.334
Pmi X
95.526
Cas Id
548-42-5
Energy
43.64
Sc 3 C
8
Sc 3 P
47
Smiles
c1([H])c([H])c2c(c(c([H])n3[H])C([H])([H])[C@]4([H])[C@]2([H])C([H])=C(C([H])([H])[H])C([H])([H])N4C([H])([H])[H])c3c1[H]
Zagreb
106
Chi 3 C
1.37707
Chi 3 P
7.45805
Chi V 0
10.9029
Chi V 1
6.70238
Chi V 2
5.8091
Kappa 1
11.7959
Kappa 2
4.25
Kappa 3
1.73834
Mol Log P
3.067900000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.006
Chi 3 Ch
0
Dipole X
-0.13955
Dipole Y
-0.31216
Dipole Z
0.0095
Iac Mean
1.25162
In Ch Ikey
XJOOMMHNYOJWCZ-UHFFFAOYSA-NXJOOMMHNYOJWCZ-UKRRQHHQSA-N
Is Chiral
0
Ob Score
47.7067685147.707
Suppress
0
Tcm Name
麦角菌
Admet Bbb
0.52
Chi V 3 C
0.90839
Chi V 3 P
4.55144
Es Sum D O
0
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
0
Hbd Count
1
Iac Total
45.0587
Jurs Rasa
0.91491
Jurs Rncg
0.29889
Jurs Rncs
1.89586
Jurs Rpcg
0.29655
Jurs Rpcs
1.86226
Jurs Rpsa
0.08508
Jurs Sasa
400.998
Jurs Tasa
366.878
Jurs Tpsa
34.12
Num Atoms
18
Num Bonds
21
Num Rings
4
Shadow Xy
67.4315
Shadow Xz
33.0802
Shadow Yz
27.9199
Shadow Nu
2.36649
Tcm Name2
MAI JIAO
V Adj Equ
180.281
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/233.mol2
Reference
1, 6
Chi V 3 Ch
0
Dipole Mag
0.34205
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.3887
Kappa 2 Am
3.48406
Kappa 3 Am
1.36182
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.867
Es Sum Aa Nh
3.416
Es Sum Aaa C
2.762
Es Sum Aas C
2.993
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.481
Es Sum Dss C
1.495
Es Sum S Ch3
4.505
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.508
Jurs Dpsa 1
-295.693
Jurs Dpsa 3
21.5638
Jurs Fnsa 1
0.86869
Jurs Fnsa 2
-0.86655
Jurs Fnsa 3
-0.05128
Jurs Fpsa 1
0.1313
Jurs Fpsa 2
0.01171
Jurs Fpsa 3
0.0025
Jurs Pnsa 1
348.346
Jurs Pnsa 2
-347.481
Jurs Pnsa 3
-20.5598
Jurs Ppsa 1
52.6527
Jurs Ppsa 3
1.00404
Jurs Wnsa 1
139.686
Jurs Wnsa 2
-139.339
Jurs Wnsa 3
-8.24444
Jurs Wpsa 1
21.1137
Jurs Wpsa 3
0.40262
Num Pi Bonds
0
Tcm Name En
Ergot
Admet Psa 2 D
18.407
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.276
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.192
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.122
Admet Ext Ppb
-2.46581
Drug Likeness
0.699
Es Count Aa Ch
4
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
Es Count S Ch3
2
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
1
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
19
Organic Count
18
Rad Of Gyration
2.37595
Shadow Xyfrac
0.76278
Shadow Xzfrac
0.69323
Shadow Yzfrac
0.74741
Strain Energy
18.98
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
238.147
Molecular Sasa
422.053
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6266
Shadow Ylength
8.31886
Shadow Zlength
4.49045
Admet Bbb Level
1
Isomeric Smiles
CC1=CC2C(CC3=CNC4=CC=CC2=C34)N(C1)CCC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
Molecular Savol
367.695
Molecule Weight
238.36
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.611605
Admet Solubility
-4.968
Canonical Smiles
CC1=CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C
Herb Alias Names
548-42-57,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolineNSC93132DTXSID109701448,8-dimethylergolineCHEMBL1999620Ergoline,9-didehydro-6,8-dimethyl-BS-12426,8-Dimethyl-8,9-didehydroergoline #
Minimized Energy
24.66
Molecular Weight
238.150
Molecular Volume
199.62
Molecular Weight
238.328
Num Macro Chains
0
Molecular Formula
C16H18N2
Molecular Formula
C16H18N2
Molecular Formula
C16H18N2
Num Rotatable Bonds
0
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
33.0972
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.351
Admet Ext Hepatotoxic
-6.77401
Admet Unknown Alog P98
0
Molecular Surface Area
245.6
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
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
19.03
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.078
Admet Ext Ppb Applicability#Md
11.4853
Fda Maximum Daily Dose (Fdamdd)
0.951
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.9232
Admet Ext Ppb Applicability#Mdpvalue
0.254199
Molecular Fractional Polar Surface Area
0.077
Admet Ext Hepatotoxic Applicability#Md
12.7314
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000007
Quantitative Estimate Of Drug Likeness（Qed）
0.699