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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19936
- Core Entity Id
- 25338
- Source Entity Count
- 1
- Preferred Name
- Gelsemicine
- Name En
- Pubchem Id
- 137628514
- Smiles Canonical
- CC[C@H]1N[C@H]2C[C@@]3(C(=O)N(OC)c4cc(OC)ccc43)[C@H]3C[C@@H]1[C@@H]2CO3
- Molecular Formula
- C20H26N2O4
- Molecular Weight
- 358.4380
- Inchikey
- RIHQHYIWKHVLRH-XKTBTPLDSA-N
- Inchi
- InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/t12-,13+,15-,16+,18-,20+/m1/s1
- Isomeric Smiles
- CC[C@@H]1[C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.0164
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8960
- Polar Surface Area
- 60.0300
- Molecular Volume
- 295.3200
- Alogp
- 1.2090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gelsemicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gelsemicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gelsemicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gelsemicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
常绿钩吻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG LV GOU WEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Carolina Jasmine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,4S,6R,7R,8S)-6-ethyl-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,4S,6R,7R,8S)-6-ethyl-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6887-28-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6887-28-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09203
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09203
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5293
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5293
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL523430
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL523430
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20420145
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20420145
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094660
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094660
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106706
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106706
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
常绿钩吻CHANG LV GOU WENCarolina Jasmine(1R,2S,4S,6R,7R,8S)-6-ethyl-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one6887-28-1C09203CHEBI:5293CHEMBL523430DTXSID20420145NS00094660Q27106706
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027418
Tcmid
8255
Tcm Id
21168246894145
Pub Chem
1376285145462428
Tcmbank
TCMBANKIN043672
Etcm Ingredient
Gelsemicine
Itcmdb Generated
ITX-INGREDIENT-0BD93F89E662
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.05602
Jx
1.58767
Jy
1.66646
Bic
0.79725
Cic
0.64441
Phi
3.69754
Sic
0.8629
Log D
-0.022
Sc 0
26
Sc 1
30
Sc 2
47
Alog P
1.209
Chi 0
18.0517
Chi 1
12.6337
Chi 2
11.5367
In Ch I
InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/t12-,13+,15-,16+,18-,20+/m1/s1
Mol Wt
358.4380000000002
Pmi X
234.52
Energy
133.83
Sc 3 C
14
Sc 3 P
75
Smiles
O1C([H])([H])[C@@]([H])([C@@]([H])(C([H])([H])[C@@]12[H])[C@](C([H])([H])C([H])([H])[H])([H])N3[H])[C@]3([H])C([H])([H])[C@@]24C(=O)N(OC([H])([H])[H])c(c([H])c(OC([H])([H])[H])c([H])c5[H])c45
Zagreb
154
Chi 3 C
1.96042
Chi 3 P
11.4591
Chi V 0
15.5274
Chi V 1
9.58487
Chi V 2
8.01394
Kappa 1
18.0556
Kappa 2
6.51878
Kappa 3
2.3552
Mol Log P
2.0164
Sc 3 Ch
0
Alog P Mr
95.949
Chi 3 Ch
0
Dipole X
3.41673
Dipole Y
-1.50059
Dipole Z
-0.04456
Iac Mean
1.49563
In Ch Ikey
RIHQHYIWKHVLRH-XKTBTPLDSA-N
Is Chiral
0
Tcm Name
常绿钩吻
Admet Bbb
-0.734
Chi V 3 C
1.25192
Chi V 3 P
7.17219
Es Sum D O
13.59
Es Sum T N
0
E Adj Equ
434.635
E Adj Mag
616.131
Hba Count
4
Hbd Count
1
Iac Total
77.7729
Jurs Rasa
0.76376
Jurs Rncg
0.18904
Jurs Rncs
4.41576
Jurs Rpcg
0.33368
Jurs Rpcs
1.2089
Jurs Rpsa
0.23623
Jurs Sasa
513.862
Jurs Tasa
392.471
Jurs Tpsa
121.391
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
85.1439
Shadow Xz
58.7334
Shadow Yz
46.4406
Shadow Nu
1.9246
Tcm Name2
CHANG LV GOU WEN
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/3271.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
3.73199
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
17.184
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6854
Kappa 2 Am
5.76167
Kappa 3 Am
2.02133
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
1
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.853
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.52
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.004
Es Sum S Ch3
5.426
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.811
Es Sum Sss N
1.435
Jurs Dpsa 1
-122.59
Jurs Dpsa 3
55.138
Jurs Fnsa 1
0.61928
Jurs Fnsa 2
-1.23286
Jurs Fnsa 3
-0.08747
Jurs Fpsa 1
0.38071
Jurs Fpsa 2
0.29128
Jurs Fpsa 3
0.01984
Jurs Pnsa 1
318.226
Jurs Pnsa 2
-633.517
Jurs Pnsa 3
-44.9424
Jurs Ppsa 1
195.636
Jurs Ppsa 3
10.1956
Jurs Wnsa 1
163.524
Jurs Wnsa 2
-325.541
Jurs Wnsa 3
-23.0942
Jurs Wpsa 1
100.53
Jurs Wpsa 3
5.23911
Num Pi Bonds
0
Tcm Name En
Carolina Jasmine
Admet Psa 2 D
60.253
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.578
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.854
Es Sum Sss Nh
0
Es Sum Ssss C
-0.67
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
1.209
Admet Ext Ppb
-3.29033
Drug Likeness
0.896
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
3
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
5
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
23
Organic Count
26
Rad Of Gyration
2.74225
Shadow Xyfrac
0.58764
Shadow Xzfrac
0.59903
Shadow Yzfrac
0.61687
Strain Energy
64.03
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
358.189
Molecular Sasa
536.855
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7369
Shadow Ylength
10.5476
Shadow Zlength
7.13749
Admet Bbb Level
3
Isomeric Smiles
CC[C@@H]1[C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC
Molecular Savol
464.42
Num Atom Classes
26
Num Bridge Bonds
13
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.91594
Admet Solubility
-3.647
Canonical Smiles
CCC1C2CC3C4(CC(C2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC
Herb Alias Names
6887-28-1CHEBI:5293(1R,2S,4S,6R,7R,8S)-6-ethyl-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-oneCHEMBL523430C09203DTXSID20420145NS00094660Q27106706
Minimized Energy
69.8
Molecular Weight
358.190
Molecular Volume
295.32
Molecular Weight
358.431
Num Macro Chains
0
Molecular Formula
C20H26N2O4
Molecular Formula
C20H26N2O4
Molecular Formula
C20H26N2O4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
71.7951
Num Bridge Head Atoms
4
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.863
Admet Ext Hepatotoxic
-6.5409
Admet Unknown Alog P98
0
Molecular Surface Area
344.83
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
6
Molecular Polar Surface Area
60.03
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.133
Admet Ext Ppb Applicability#Md
16.0442
Fda Maximum Daily Dose (Fdamdd)
0.917
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.391
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.174
Admet Ext Hepatotoxic Applicability#Md
10.3685
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000119
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.037863
Quantitative Estimate Of Drug Likeness（Qed）
0.896