ITCMDBv1
IngredientID 1834

2-epigalanthamine

C17H21NO3

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Herb: 3Ingredient: 1Target: 3Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1834
Core Entity Id
5226
Source Entity Count
1
Preferred Name
2-epigalanthamine
Name En
Pubchem Id
676392
Smiles Canonical
COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31CCN(C)C2
Molecular Formula
C17H21NO3
Molecular Weight
287.3590
Inchikey
ASUTZQLVASHGKV-IFIJOSMWSA-N
Inchi
InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17+/m1/s1
Isomeric Smiles
CN1CC[C@@]23C=C[C@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O
Cas Id
Ob Score
Mol Logp
1.8503
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.8010
Polar Surface Area
41.9300
Molecular Volume
239.0700
Alogp
1.4420

Names

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

Name
2-Epigalanthamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Epigalanthamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-epigalanthamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-epigalanthamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
石蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI SUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shorttube Lycoris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1668-85-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
1668-85-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Epigalanthamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Epigalanthamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Epi Galanthamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epi-Galantamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epi-galanthamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Epigalantamine
Role
alias
Source
HERB_v2
Preferred
No
Name
P5ATS8V989
Role
alias
Source
HERB_v2
Preferred
No
Name
P5ATS8V989
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-P5ATS8V989
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-P5ATS8V989
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

石蒜SHI SUANShorttube Lycoris1668-85-53-EpigalanthamineEpi GalanthamineEpi-GalantamineEpi-galanthamineEpigalantamineP5ATS8V989UNII-P5ATS8V989

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005583
Npass
NPC148014
Tcmid
6919
Pub Chem
676392
Tcmbank
TCMBANKIN053457
Etcm Ingredient
2-Epigalanthamine
Itcmdb Generated
ITX-INGREDIENT-935BADD1F715ITX-INGREDIENT-F446552BBEBB

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.01136
Jx
1.8963
Jy
1.97288
Bic
0.83442
Cic
0.38095
Phi
2.97936
Sic
0.91326
Log D
1.442
Sc 0
21
Sc 1
24
Sc 2
37
Alog P
1.442
Chi 0
14.6125
Chi 1
10.137
Chi 2
9.62028
In Ch I
InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17+/m1/s1
Mol Wt
287.359
Pmi X
116.634
Energy
217.68
Sc 3 C
11
Sc 3 P
55
Smiles
C1([H])([H])[C@]([H])(O[H])C([H])=C([H])[C@@]2(c(c(C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])c([H])c([H])c3OC([H])([H])[H])c3O4)[C@]14[H]
Zagreb
122
Chi 3 C
1.8117
Chi 3 P
8.63803
Chi V 0
12.5035
Chi V 1
7.56837
Chi V 2
6.42787
Kappa 1
14.5833
Kappa 2
5.27392
Kappa 3
2.14214
Mol Log P
1.8503
Sc 3 Ch
0
Alog P Mr
82.304
Chi 3 Ch
0
Dipole X
-0.52006
Dipole Y
1.48236
Dipole Z
-0.3431
Iac Mean
1.42849
In Ch Ikey
ASUTZQLVASHGKV-IFIJOSMWSA-N
Is Chiral
0
Tcm Name
石蒜
Admet Bbb
-0.373
Chi V 3 C
1.09217
Chi V 3 P
5.1467
Es Sum D O
0
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
2
Hbd Count
1
Iac Total
59.9969
Jurs Rasa
0.80748
Jurs Rncg
0.23484
Jurs Rncs
10.3167
Jurs Rpcg
0.2258
Jurs Rpcs
0.70898
Jurs Rpsa
0.19251
Jurs Sasa
427.429
Jurs Tasa
345.141
Jurs Tpsa
82.2882
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
59.9369
Shadow Xz
56.2245
Shadow Yz
35.0243
Shadow Nu
1.77348
Tcm Name2
SHI SUAN
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/2747.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.60796
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
9.972
Es Sum Ss O
11.755
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.462
Kappa 2 Am
4.64763
Kappa 3 Am
1.8332
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
1
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.157
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.275
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.114
Es Sum Dss C
0
Es Sum S Ch3
3.842
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.352
Jurs Dpsa 1
-139.53
Jurs Dpsa 3
42.8451
Jurs Fnsa 1
0.66321
Jurs Fnsa 2
-1.09825
Jurs Fnsa 3
-0.08653
Jurs Fpsa 1
0.33678
Jurs Fpsa 2
0.1642
Jurs Fpsa 3
0.01371
Jurs Pnsa 1
283.48
Jurs Pnsa 2
-469.42
Jurs Pnsa 3
-36.9845
Jurs Ppsa 1
143.95
Jurs Ppsa 3
5.86058
Jurs Wnsa 1
121.167
Jurs Wnsa 2
-200.644
Jurs Wnsa 3
-15.8082
Jurs Wpsa 1
61.5283
Jurs Wpsa 3
2.50498
Num Pi Bonds
0
Tcm Name En
Shorttube Lycoris
Admet Psa 2 D
42.028
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.624
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.404
Es Sum Sss Nh
0
Es Sum Ssss C
-0.108
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.442
Admet Ext Ppb
-4.92179
Drug Likeness
0.801
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
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
4
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
20
Organic Count
21
Rad Of Gyration
2.36806
Shadow Xyfrac
0.67882
Shadow Xzfrac
0.6946
Shadow Yzfrac
0.70349
Strain Energy
177.52
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
287.152
Molecular Sasa
469.405
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9814
Shadow Ylength
7.36932
Shadow Zlength
6.75583
Admet Bbb Level
2
Isomeric Smiles
CN1CC[C@@]23C=C[C@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O
Molecular Savol
408.526
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.6043
Admet Solubility
-3.001
Canonical Smiles
CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O
Herb Alias Names
EpigalantamineEpi-Galantamine1668-85-5Epi-galanthamineEpi Galanthamine(-)-Epigalanthamine3-EpigalanthamineUNII-P5ATS8V989P5ATS8V989
Minimized Energy
40.16
Molecular Weight
287.150
Molecular Volume
239.07
Molecular Weight
287.354
Num Macro Chains
0
Molecular Formula
C17H21NO3
Molecular Formula
C17H21NO3
Molecular Formula
C17H21NO3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
59.3394
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.878
Admet Ext Hepatotoxic
-9.398
Admet Unknown Alog P98
0
Molecular Surface Area
291.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
41.93
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.126
Admet Ext Ppb Applicability#Md
11.0416
Fda Maximum Daily Dose (Fdamdd)
0.945
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.2642
Admet Ext Ppb Applicability#Mdpvalue
0.465114
Molecular Fractional Polar Surface Area
0.143
Admet Ext Hepatotoxic Applicability#Md
10.0181
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000013
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.08657
Quantitative Estimate Of Drug Likeness（Qed）
0.801