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Herb: 4Ingredient: 1Target: 5Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25271
- Core Entity Id
- 31282
- Source Entity Count
- 1
- Preferred Name
- Lysergamide
- Name En
- Pubchem Id
- 442072
- Smiles Canonical
- CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)N
- Molecular Formula
- C16H17N3O
- Molecular Weight
- 267.3320
- Inchikey
- GENAHGKEFJLNJB-QMTHXVAHSA-N
- Inchi
- InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1
- Isomeric Smiles
- CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N
- Cas Id
- Ob Score
- Mol Logp
- 1.5229
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8230
- Polar Surface Area
- 62.1200
- Molecular Volume
- 210.6000
- Alogp
- 1.4950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lysergamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lysergamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lysergamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lysergamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Lysergamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Lysergamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
073830XH10
Role
alias
Source
HERB_v2
Preferred
No
Name
073830XH10
Role
alias
Source
itcmdb_public
Preferred
No
Name
478-94-4
Role
alias
Source
HERB_v2
Preferred
No
Name
478-94-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Didehydro-6-methylergoline-8beta-carboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Didehydro-6-methylergoline-8beta-carboxamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4819
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4819
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Lysergic acid amide
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Lysergic acid amide
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergine
Role
alias
Source
HERB_v2
Preferred
No
Name
Lysergic acid amide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lysergic acid amide
Role
alias
Source
HERB_v2
Preferred
No
Name
lysergic acid amide
Role
alias
Source
TCMBank
Preferred
No
Name
三色牵花;青紫牵牛;银叶薯;三色牵牛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN SE QIAN HUA;QING ZI QIAN NIU;YIN YE SHU;SAN SE QIAN NIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Trichroism Morningglory*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Lysergamide(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide073830XH10478-94-49,10-Didehydro-6-methylergoline-8beta-carboxamideCHEBI:4819D-Lysergic acid amideErgineLysergic acid amide三色牵花;青紫牵牛;银叶薯;三色牵牛SAN SE QIAN HUA;QING ZI QIAN NIU;YIN YE SHU;SAN SE QIAN NIUTrichroism Morningglory*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034030
Npass
NPC194411
Tcmid
13248
Tcm Id
14292232822630
Pub Chem
442072
Tcmbank
TCMBANKIN030489TCMBANKIN056410
Etcm Ingredient
Lysergamide
Itcmdb Generated
ITX-INGREDIENT-D07469503CFBITX-INGREDIENT-F8184F889A15
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02192
Jx
1.92349
Jy
1.97279
Bic
0.81964
Cic
0.3
Phi
2.32397
Sic
0.93058
Log D
1.445
Sc 0
20
Sc 1
23
Sc 2
35
Alog P
1.495
Chi 0
13.853
Chi 1
9.64786
Chi 2
9.28581
In Ch I
InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1
Mol Wt
267.332
Pmi X
117.017
Energy
48.82
Sc 3 C
9
Sc 3 P
51
Smiles
CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)N
Zagreb
116
Chi 3 C
1.58839
Chi 3 P
8.20162
Chi V 0
11.3885
Chi V 1
6.95521
Chi V 2
5.83241
Kappa 1
13.6484
Kappa 2
5.0253
Kappa 3
2.11764
Mol Log P
1.5229
Sc 3 Ch
0
Alog P Mr
79.443
Chi 3 Ch
0
Dipole X
-3.86313
Dipole Y
2.36431
Dipole Z
0.04311
Iac Mean
1.47318
In Ch Ikey
GENAHGKEFJLNJB-QMTHXVAHSA-N
Is Chiral
0
Tcm Name
三色牵花;青紫牵牛;银叶薯;三色牵牛
Admet Bbb
-0.677
Chi V 3 C
0.85198
Chi V 3 P
4.63367
Es Sum D O
11.557
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
1
Hbd Count
2
Iac Total
54.508
Jurs Rasa
0.67848
Jurs Rncg
0.22083
Jurs Rncs
10.626
Jurs Rpcg
0.59087
Jurs Rpcs
4.85224
Jurs Rpsa
0.32151
Jurs Sasa
424.681
Jurs Tasa
288.141
Jurs Tpsa
136.54
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
74.0832
Shadow Xz
38.1899
Shadow Yz
29.6585
Shadow Nu
2.92017
Tcm Name2
SAN SE QIAN HUA;QING ZI QIAN NIU;YIN YE SHU;SAN SE QIAN NIU
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/5045.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.52941
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
11.7316
Kappa 2 Am
3.96191
Kappa 3 Am
1.58248
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.42
Es Sum Aa Nh
3.341
Es Sum Aaa C
2.467
Es Sum Aas C
2.606
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.081
Es Sum Dss C
1.009
Es Sum S Ch3
2.074
Es Sum S Nh2
5.506
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.249
Jurs Dpsa 1
-308.749
Jurs Dpsa 3
48.5437
Jurs Fnsa 1
0.8635
Jurs Fnsa 2
-1.28493
Jurs Fnsa 3
-0.10661
Jurs Fpsa 1
0.13649
Jurs Fpsa 2
0.0502
Jurs Fpsa 3
0.00769
Jurs Pnsa 1
366.715
Jurs Pnsa 2
-545.685
Jurs Pnsa 3
-45.2739
Jurs Ppsa 1
57.9663
Jurs Ppsa 3
3.2698
Jurs Wnsa 1
155.737
Jurs Wnsa 2
-231.742
Jurs Wnsa 3
-19.227
Jurs Wpsa 1
24.6172
Jurs Wpsa 3
1.38862
Num Pi Bonds
0
Tcm Name En
Trichroism Morningglory*
Admet Psa 2 D
62.248
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
1.698
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.153
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
1.495
Admet Ext Ppb
-6.01793
Drug Likeness
0.823
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
2
Es Count S Ch3
1
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
19
Organic Count
20
Rad Of Gyration
2.71292
Shadow Xyfrac
0.65085
Shadow Xzfrac
0.75409
Shadow Yzfrac
0.76089
Strain Energy
20.54
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
267.137
Molecular Sasa
442.692
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1609
Shadow Ylength
9.35989
Shadow Zlength
4.16442
Admet Bbb Level
3
Isomeric Smiles
CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N
Molecular Savol
387.931
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-16.6194
Admet Solubility
-3.524
Canonical Smiles
CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)N
Herb Alias Names
Ergine478-94-4Lysergic acid amide(+)-Lysergamide9,10-Didehydro-6-methylergoline-8beta-carboxamideD-Lysergic acid amideCHEBI:4819073830XH10(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Minimized Energy
28.28
Molecular Weight
267.140
Molecular Volume
210.6
Molecular Weight
267.33 g/mol
Num Macro Chains
0
Molecular Formula
C16H17N3O
Molecular Formula
C16H17N3O
Molecular Formula
C16H17N3O
Num Rotatable Bonds
1
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
112.468
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.948
Admet Ext Hepatotoxic
-9.82251
Admet Unknown Alog P98
0
Molecular Surface Area
265.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
62.12
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.254
Admet Ext Ppb Applicability#Md
11.9925
Fda Maximum Daily Dose (Fdamdd)
0.937
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.8272
Admet Ext Ppb Applicability#Mdpvalue
0.096283
Molecular Fractional Polar Surface Area
0.233
Admet Ext Hepatotoxic Applicability#Md
12.276
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000051
Quantitative Estimate Of Drug Likeness（Qed）
0.823