ITCMDBv1
IngredientID 33056

Sempervirine

C19H16N2

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33056
Core Entity Id
39935
Source Entity Count
1
Preferred Name
Sempervirine
Name En
Pubchem Id
168919
Smiles Canonical
c1ccc2c(c1)[n-]c1c2cc[n+]2cc3c(cc12)CCCC3
Molecular Formula
C19H16N2
Molecular Weight
272.3510
Inchikey
UQVUEULZDJRMJR-UHFFFAOYSA-N
Inchi
InChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2
Isomeric Smiles
C1CCC2=CN3C=CC4=C5C=CC=CC5=NC4=C3C=C2C1
Cas Id
Ob Score
Mol Logp
4.4711
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.4610
Polar Surface Area
18.2000
Molecular Volume
220.2000
Alogp
4.5610

Names

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

Name
Sempervirine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sempervirine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sempervirine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sempervirine (II)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sempervirine ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sempervirine(ii)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sempervirine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
sempervirine(ii)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
常绿钩吻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG LU GOU WEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHANG LV GOU WEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CaroIina jasmine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Carolina Jasmine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2,3,4-Tetrahydro-13H-benz(g)indole(2,3-a)pyridocolinium nitrate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3,4-Tetrahydro-13H-benz(g)indole(2,3-a)pyridocolinium nitrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,5,6,14,15,20,21-octadehydroyohimban
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,5,6,14,15,20,21-octadehydroyohimban
Role
alias
Source
HERB_v2
Preferred
No
Name
16,17,18,19-tetrahydroyohimban
Role
alias
Source
HERB_v2
Preferred
No
Name
16,17,18,19-tetrahydroyohimban
Role
alias
Source
itcmdb_public
Preferred
No
Name
549-92-8
Role
alias
Source
HERB_v2
Preferred
No
Name
549-92-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
F8O9288136
Role
alias
Source
itcmdb_public
Preferred
No
Name
F8O9288136
Role
alias
Source
HERB_v2
Preferred
No
Name
Oprea1_819229
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_819229
Role
alias
Source
HERB_v2
Preferred
No
Name
SEMPERVIRINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
SEMPERVIRINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Sempervirene
Role
alias
Source
HERB_v2
Preferred
No
Name
Sempervirene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sempervirine
Role
alias
Source
HERB_v2
Preferred
No
Name
Sempervirine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-F8O9288136
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-F8O9288136
Role
alias
Source
HERB_v2
Preferred
No
Name
钩吻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU WEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GracefuI jessamine
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Sempervirine (II)Sempervirine iiSempervirine(ii)常绿钩吻CHANG LU GOU WENCHANG LV GOU WENCaroIina jasmineCarolina Jasmine1,2,3,4-Tetrahydro-13H-benz(g)indole(2,3-a)pyridocolinium nitrate1,3,5,6,14,15,20,21-octadehydroyohimban16,17,18,19-tetrahydroyohimban549-92-8F8O9288136Oprea1_819229SEMPERVIRINE [MI]SempervireneUNII-F8O9288136钩吻GOU WENGracefuI jessamine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043675HBIN043677HBIN043678
Tcmid
1968231932
Tcm Id
18687
Pub Chem
168919
Tcmbank
TCMBANKIN024959TCMBANKIN031806TCMBANKIN035781TCMBANKIN039747TCMBANKIN017039
Etcm Ingredient
SempervirineSempervirine (II)
Itcmdb Generated
ITX-INGREDIENT-53B09D86BB51ITX-INGREDIENT-6DF37C07500CITX-INGREDIENT-9839B7E63951ITX-INGREDIENT-A424432E8774

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.05898
Jx
1.9108
Jy
1.94897
Bic
0.59637
Cic
1.33333
Phi
2.19775
Sic
0.69643
Log D
3.966
Sc 0
21
Sc 1
25
Sc 2
37
Alog P
4.561
Chi 0
13.8112
Chi 1
10.399
Chi 2
9.5491
In Ch I
InChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2
Mol Wt
272.3510000000001
Pmi X
70.2096
Energy
62.67
Sc 3 C
8
Sc 3 P
55
Smiles
c1([H])c(c(c([H])c([H])[n+](c([H])c(C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c2c3[H])c34)c4[n-]5)c5c([H])c([H])c1[H]
Zagreb
124
Chi 3 C
1.21099
Chi 3 P
8.91581
Chi V 0
11.8417
Chi V 1
7.7097
Chi V 2
6.0305
Kappa 1
13.44
Kappa 2
5.27392
Kappa 3
2.14214
Mol Log P
4.471100000000003
Sc 3 Ch
0
Alog P Mr
82.568
Chi 3 Ch
0
Dipole X
7.93798
Dipole Y
-9.89631
Dipole Z
0.20918
Iac Mean
1.2443
In Ch Ikey
UQVUEULZDJRMJR-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
常绿钩吻
Admet Bbb
1.312
Chi V 3 C
0.60799
Chi V 3 P
4.76474
Es Sum D O
0
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
0
Hbd Count
0
Iac Total
46.0391
Jurs Rasa
0.9521
Jurs Rncg
0.41836
Jurs Rncs
8.23533
Jurs Rpcg
0.56136
Jurs Rpcs
0.73668
Jurs Rpsa
0.04789
Jurs Sasa
438.354
Jurs Tasa
417.357
Jurs Tpsa
20.9969
Num Atoms
21
Num Bonds
25
Num Rings
5
Shadow Xy
77.5315
Shadow Xz
43.5579
Shadow Yz
23.2236
Shadow Nu
3.37516
Tcm Name2
CHANG LU GOU WENCHANG LV GOU WEN
V Adj Equ
224.92
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/7641.mol2/TCM_database/2007_3d_all/19697.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
12.6883
Es Sum Aa N
4.871
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
11.3248
Kappa 2 Am
4.07536
Kappa 3 Am
1.55946
Num Hdonors
0
Num Chains
0
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
17.473
Es Sum Aa Nh
0
Es Sum Aaa C
5.989
Es Sum Aas C
3.023
Es Sum Aas N
2.248
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-309.17
Jurs Dpsa 3
34.3605
Jurs Fnsa 1
0.85264
Jurs Fnsa 2
-1.19674
Jurs Fnsa 3
-0.06573
Jurs Fpsa 1
0.14735
Jurs Fpsa 2
0.08483
Jurs Fpsa 3
0.01265
Jurs Pnsa 1
373.762
Jurs Pnsa 2
-524.592
Jurs Pnsa 3
-28.812
Jurs Ppsa 1
64.5922
Jurs Ppsa 3
5.54846
Jurs Wnsa 1
163.84
Jurs Wnsa 2
-229.957
Jurs Wnsa 3
-12.6299
Jurs Wpsa 1
28.3143
Jurs Wpsa 3
2.43219
Num Pi Bonds
0
Tcm Name En
CaroIina jasmineCarolina Jasmine
Admet Psa 2 D
16.609
Es Count Aa N
1
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
5.06
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
5.593
Admet Ext Ppb
2.89846
Drug Likeness
0.461
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
5
Es Count Aas C
2
Es Count Aas N
1
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
25
Organic Count
21
Rad Of Gyration
3.50636
Shadow Xyfrac
0.69515
Shadow Xzfrac
0.71654
Shadow Yzfrac
0.70279
Strain Energy
39.86
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
272.131
Molecular Sasa
460.619
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3239
Shadow Ylength
7.78635
Shadow Zlength
4.2439
Admet Bbb Level
0
Isomeric Smiles
C1CCC2=CN3C=CC4=C5C=CC=CC5=NC4=C3C=C2C1
Molecular Savol
408.596
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
4.3401
Admet Solubility
-7.906
Canonical Smiles
C1CCC2=CN3C=CC4=C5C=CC=CC5=NC4=C3C=C2C1
Herb Alias Names
Sempervirene549-92-816,17,18,19-tetrahydroyohimbanSEMPERVIRINE [MI]Oprea1_819229F8O9288136UNII-F8O92881361,2,3,4-Tetrahydro-13H-benz(g)indole(2,3-a)pyridocolinium nitrate1,3,5,6,14,15,20,21-octadehydroyohimban
Minimized Energy
22.81
Molecular Weight
272.130
Molecular Volume
220.2
Molecular Weight
0272.344
Num Macro Chains
0
Molecular Formula
C19H16N2
Molecular Formula
C19H16N2
Molecular Formula
C19H16N2
Num Rotatable Bonds
0
Num Aromatic Bonds
20
Num Aromatic Rings
4
Num Explicit Atoms
21
Num Explicit Bonds
25
Num Negative Atoms
1
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
34.0744
Num Bridge Head Atoms
0
Num Chain Assemblies
0
Num Meso Stereo Atoms
0
Molecular Solubility
-6.153
Admet Ext Hepatotoxic
4.16109
Admet Unknown Alog P98
0
Molecular Surface Area
260.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
18.2
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.073
Admet Ext Ppb Applicability#Md
10.051
Fda Maximum Daily Dose (Fdamdd)
0.9050.952
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.613
Admet Ext Ppb Applicability#Mdpvalue
0.892194
Molecular Fractional Polar Surface Area
0.069
Admet Ext Hepatotoxic Applicability#Md
10.5351
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006662
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.024429
Quantitative Estimate Of Drug Likeness（Qed）
0.4480.461