ITCMDBv1
IngredientID 18366

Ergonovine

C19H23N3O2

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Trial: 1Herb: 4Ingredient: 1Meta-analysis: 2Target: 12Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18366
Core Entity Id
23592
Source Entity Count
1
Preferred Name
Ergonovine
Name En
Pubchem Id
443884
Smiles Canonical
CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
Molecular Formula
C19H23N3O2
Molecular Weight
325.4120
Inchikey
WVVSZNPYNCNODU-XTQGRXLLSA-N
Inchi
InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1
Isomeric Smiles
C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
Cas Id
Ob Score
Mol Logp
1.5346
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
3
Drug Likeness
0.8020
Polar Surface Area
68.3600
Molecular Volume
268.9100
Alogp
1.5390

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Ergometrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ergometrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ergometrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ergonovine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ergonovine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ergonovine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
麦角菌; 墨西哥宣化; 银叶薯;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAI JIAO; MO XI GE XUAN HUA; YIN YE SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ergot; Mexico Glorybind*; Silverleaf Morningglory*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
60-79-7
Role
alias
Source
HERB_v2
Preferred
No
Name
60-79-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
ERGONOVINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ERGONOVINE
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergobasine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergobasine
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergoklinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergoklinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergometrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergometrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergometrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergometrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergostetrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergostetrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergotocine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergotocine
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergotrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergotrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Margonovine
Role
alias
Source
HERB_v2
Preferred
No
Name
Margonovine
Role
alias
Source
itcmdb_public
Preferred
No
Name
ergometrine
Role
alias
Source
TCMBank
Preferred
No
Name
Ergometrinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ergometrinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
479-00-5
Role
alias
Source
HERB_v2
Preferred
No
Name
5EXN22NGMW
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0094900
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergobasinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergobasinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergometrinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergonovinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoergometrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5EXN22NGMW
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Ergometrine麦角菌; 墨西哥宣化; 银叶薯;MAI JIAO; MO XI GE XUAN HUA; YIN YE SHUErgot; Mexico Glorybind*; Silverleaf Morningglory*60-79-7ErgobasineErgoklinineErgometrinErgostetrineErgotocineErgotrateMargonovineErgometrinine479-00-55EXN22NGMWBRN 0094900ErgobasininErgobasinineErgometrininErgonovinineIsoergometrineUNII-5EXN22NGMW

Cross References

Trusted external identifiers retained for this final record.

Cas
60-79-7
Herb
HBIN025501HBIN025504HBIN025502
Npass
NPC269208NPC68354
Tcmid
72397240
Tcm Id
22538225394567
Pub Chem
4438845486180
Tcmbank
TCMBANKIN055888TCMBANKIN059366TCMBANKIN011978
Itcmdb Generated
ITX-INGREDIENT-5EE34CF59265

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.16829
Jx
1.70476
Jy
1.75829
Bic
0.81932
Cic
0.41666
Phi
3.69845
Sic
0.90912
Log D
1.464
Sc 0
24
Sc 1
27
Sc 2
40
Alog P
1.539
Chi 0
16.8446
Chi 1
11.5797
Chi 2
10.7682
In Ch I
InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1
Mol Wt
325.4120000000001
Pmi X
161.574
Energy
50.64
Sc 3 C
10
Sc 3 P
57
Smiles
CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)Cc(c(n([H])c1[H])c([H])c([H])c2[H])(c2C(=C([H])[C@@]([H])(C(N([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])[H])=O)C([H])([H])N3C([H])([H])[H])[C@@]3([H])C4([H])[H])c14
Zagreb
134
Chi 3 C
1.77943
Chi 3 P
9.53463
Chi V 0
14.0428
Chi V 1
8.50704
Chi V 2
7.02225
Kappa 1
17.4156
Kappa 2
6.95749
Kappa 3
3.12834
Mol Log P
1.534600000000001
Sc 3 Ch
0
Alog P Mr
95.05
Chi 3 Ch
0
Dipole X
-3.10309
Dipole Y
1.08735
Dipole Z
0.26677
Iac Mean
1.47996
In Ch Ikey
WVVSZNPYNCNODU-XTQGRXLLSA-N
Is Chiral
0
Tcm Name
麦角菌; 墨西哥宣化; 银叶薯;
Admet Bbb
-0.775
Chi V 3 C
1.04699
Chi V 3 P
5.26751
Es Sum D O
12.525
Es Sum T N
0
E Adj Equ
363.865
E Adj Mag
505.754
Hba Count
1
Hbd Count
3
Iac Total
69.5582
Jurs Rasa
0.75072
Jurs Rncg
0.20672
Jurs Rncs
10.3662
Jurs Rpcg
0.46376
Jurs Rpcs
1.56817
Jurs Rpsa
0.24927
Jurs Sasa
513.152
Jurs Tasa
385.234
Jurs Tpsa
127.918
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
89.9206
Shadow Xz
52.7478
Shadow Yz
35.5223
Shadow Nu
3.22463
Tcm Name2
MAI JIAO; MO XI GE XUAN HUA; YIN YE SHU
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/2828.mol2
Reference
4, 658, 5505, 5507
Chi V 3 Ch
0
Dipole Mag
3.29888
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
9.164
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4196
Kappa 2 Am
5.7565
Kappa 3 Am
2.48036
Num Hdonors
3
Num Chains
4
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
8.434
Es Sum Aa Nh
3.359
Es Sum Aaa C
2.447
Es Sum Aas C
2.589
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.133
Es Sum Dss C
1.235
Es Sum S Ch3
3.901
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.887
Es Sum Sss N
2.275
Jurs Dpsa 1
-334.906
Jurs Dpsa 3
54.9713
Jurs Fnsa 1
0.82632
Jurs Fnsa 2
-1.57665
Jurs Fnsa 3
-0.09877
Jurs Fpsa 1
0.17367
Jurs Fpsa 2
0.08246
Jurs Fpsa 3
0.00836
Jurs Pnsa 1
424.029
Jurs Pnsa 2
-809.058
Jurs Pnsa 3
-50.6794
Jurs Ppsa 1
89.1232
Jurs Ppsa 3
4.29195
Jurs Wnsa 1
217.591
Jurs Wnsa 2
-415.17
Jurs Wnsa 3
-26.0062
Jurs Wpsa 1
45.7337
Jurs Wpsa 3
2.20242
Num Pi Bonds
0
Tcm Name En
Ergot; Mexico Glorybind*; Silverleaf Morningglory*
Admet Psa 2 D
69.334
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.633
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.09
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
1.539
Admet Ext Ppb
-8.77709
Drug Likeness
0.802
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
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
19
Organic Count
24
Rad Of Gyration
3.31789
Shadow Xyfrac
0.55917
Shadow Xzfrac
0.70923
Shadow Yzfrac
0.7123
Strain Energy
22.54
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
325.179
Molecular Sasa
524.4
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4863
Shadow Ylength
10.384
Shadow Zlength
4.8025
Admet Bbb Level
3
Isomeric Smiles
C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
Molecular Savol
456.942
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-13.5842
Admet Solubility
-3.146
Canonical Smiles
CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
Herb Alias Names
ERGONOVINEErgobasineErgotocineErgostetrineErgometrinMargonovine60-79-7ErgotrateErgoklinine
Minimized Energy
28.1
Molecular Volume
268.91
Molecular Weight
325.4 g/mol325.405
Num Macro Chains
0
Molecular Formula
C19H23N3O2
Molecular Formula
C19H23N3O2
Num Rotatable Bonds
3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
110.525
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.306
Admet Ext Hepatotoxic
-12.4014
Admet Unknown Alog P98
0
Molecular Surface Area
331.75
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
5
Molecular Polar Surface Area
68.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.21
Admet Ext Ppb Applicability#Md
11.9355
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
19.9486
Admet Ext Ppb Applicability#Mdpvalue
0.10903
Molecular Fractional Polar Surface Area
0.206
Admet Ext Hepatotoxic Applicability#Md
12.3334
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000039