ITCMDBv1
IngredientID 21706

Selagine

C15H18N2O

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Relationship Network

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

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Herb: 3Ingredient: 1Meta-analysis: 11Reference: 1Target: 6Links: 21
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21706
Core Entity Id
27313
Source Entity Count
1
Preferred Name
Selagine
Name En
Pubchem Id
449069
Smiles Canonical
CC=C1C2CC(=CC1(C3=C(C2)NC(=O)C=C3)N)C
Molecular Formula
C15H18N2O
Molecular Weight
242.3220
Inchikey
ZRJBHWIHUMBLCN-YQEJDHNASA-N
Inchi
InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1
Isomeric Smiles
C/C=C/1\[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3
Cas Id
Ob Score
Mol Logp
1.9975
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.6840
Polar Surface Area
55.1200
Molecular Volume
208.5400
Alogp
1.3060

Names

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

Name
(-)-huperzine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Huperzine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Huperzine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Huperzine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Selagine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Selagine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Selagine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
selagine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
小接筋草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO JIE JIN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Selago-like Climbing Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Selagine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Selagine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-huperazine A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-huperazine A
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-huperzine A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,9R)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,9R)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,9R,13Z)-1-Amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,9R,13Z)-1-Amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
102518-79-6
Role
alias
Source
HERB_v2
Preferred
No
Name
102518-79-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
120786-18-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
120786-18-7
Role
alias
Source
HERB_v2
Preferred
No
Name
C15H18N2O
Role
alias
Source
itcmdb_public
Preferred
No
Name
C15H18N2O
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL395280
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL395280
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fordine
Role
alias
Source
HERB_v2
Preferred
No
Name
Fordine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hup A
Role
alias
Source
HERB_v2
Preferred
No
Name
Hup A
Role
alias
Source
itcmdb_public
Preferred
No
Name
HupA
Role
alias
Source
TCMBank
Preferred
No
Name
Huperzin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Huperzin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Huperzine A
Role
alias
Source
HERB_v2
Preferred
No
Name
L-huperzine A
Role
alias
Source
HERB_v2
Preferred
No
Name
L-huperzine A
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-huperzine aHuperzine A小接筋草XIAO JIE JIN CAOSelago-like Climbing Fern(-)-Selagine(-)-huperazine A(1R,9R)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one(1R,9R,13Z)-1-Amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one102518-79-6120786-18-7C15H18N2OCHEMBL395280FordineHup AHupAHuperzin AL-huperzine A

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029630HBIN029631HBIN043637
Npass
NPC47298NPC78717
Tcmid
253109685
Tcm Id
1217912180130831308418292
Pub Chem
44906971308731854026
Tcmbank
TCMBANKIN017430TCMBANKIN036883TCMBANKIN042371
Etcm Ingredient
Huperzine ASelagine
Itcmdb Generated
ITX-INGREDIENT-4FF46D4AF27BITX-INGREDIENT-87AF74A674B5

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.83659
Jx
2.10299
Jy
2.14283
Bic
0.83677
Cic
0.33333
Phi
2.48858
Sic
0.92006
Log D
0.436
Sc 0
18
Sc 1
20
Sc 2
31
Alog P
1.306
Chi 0
12.9138
Chi 1
8.54186
Chi 2
8.34613
In Ch I
InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/t10-,15+/m0/s1
Mol Wt
242.322
Pmi X
106.81
Energy
24
Sc 3 C
10
Sc 3 P
44
Smiles
CC=C1C2CC(=CC1(C3=C(C2)NC(=O)C=C3)N)CCC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3
Zagreb
102
Chi 3 C
1.83915
Chi 3 P
7.0465
Chi V 0
10.9937
Chi V 1
6.72563
Chi V 2
5.87622
Kappa 1
13.005
Kappa 2
4.52861
Kappa 3
1.98347
Mol Log P
1.9975
Sc 3 Ch
0
Alog P Mr
75.019
Chi 3 Ch
0
Dipole X
-1.74908
Dipole Y
3.61211
Dipole Z
0.89511
Iac Mean
1.3784
In Ch Ikey
ZRJBHWIHUMBLCN-YQEJDHNASA-NZRJBHWIHUMBLCN-ZUZCIYMTSA-N
Is Chiral
0
Tcm Name
小接筋草
Admet Bbb
-0.647
Chi V 3 C
1.10051
Chi V 3 P
4.55501
Es Sum D O
11.469
Es Sum T N
0
E Adj Equ
248.885
E Adj Mag
369.16
Hba Count
1
Hbd Count
2
Iac Total
52.3793
Jurs Rasa
0.73453
Jurs Rncg
0.24402
Jurs Rncs
7.09854
Jurs Rpcg
0.74591
Jurs Rpcs
6.12533
Jurs Rpsa
0.26546
Jurs Sasa
403.457
Jurs Tasa
296.353
Jurs Tpsa
107.104
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
51.9275
Shadow Xz
50.8671
Shadow Yz
42.4924
Shadow Nu
1.55271
Tcm Name2
XIAO JIE JIN CAO
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/7628.mol2/TCM_database/2007_3d_all/09686.mol2
Reference
66, 660, 1521, 5508
Chi V 3 Ch
0
Dipole Mag
4.11191
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
11.7243
Kappa 2 Am
3.82067
Kappa 3 Am
1.61053
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.705
Es Sum Dss C
3.512
Es Sum S Ch3
4.355
Es Sum S Nh2
6.716
Es Sum S Nh3
0
Es Sum Ss Nh
2.978
Es Sum Sss N
0
Jurs Dpsa 1
-315.058
Jurs Dpsa 3
42.4645
Jurs Fnsa 1
0.89044
Jurs Fnsa 2
-1.16009
Jurs Fnsa 3
-0.10012
Jurs Fpsa 1
0.10955
Jurs Fpsa 2
0.03519
Jurs Fpsa 3
0.00513
Jurs Pnsa 1
359.257
Jurs Pnsa 2
-468.045
Jurs Pnsa 3
-40.3925
Jurs Ppsa 1
44.1993
Jurs Ppsa 3
2.072
Jurs Wnsa 1
144.945
Jurs Wnsa 2
-188.836
Jurs Wnsa 3
-16.2966
Jurs Wpsa 1
17.8325
Jurs Wpsa 3
0.83596
Num Pi Bonds
0
Tcm Name En
Selago-like Climbing Fern
Admet Psa 2 D
56.651
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
3.074
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.136
Es Sum Sss Nh
0
Es Sum Ssss C
-0.367
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
1.306
Admet Ext Ppb
-5.3743
Drug Likeness
0.684
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
4
Es Count S Ch3
2
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.26896
Shadow Xyfrac
0.52697
Shadow Xzfrac
0.68518
Shadow Yzfrac
0.66956
Strain Energy
5.28
Es Count Ss Ch2
3
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
244.158
Molecular Sasa
427.659
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7364
Shadow Ylength
9.17803
Shadow Zlength
6.91463
Admet Bbb Level
3
Isomeric Smiles
C/C=C/1\[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3CC=C1[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3
Molecular Savol
370.384
Num Atom Classes
18
Num Bridge Bonds
10
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.77948
Admet Solubility
-2.925
Canonical Smiles
CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3
Herb Alias Names
(-)-huperzine A102518-79-6(-)-huperazine ASelagineHuperzin AL-huperzine A(-)-SelagineHup ACHEMBL395280
Minimized Energy
18.72
Molecular Weight
242.140
Molecular Volume
208.54
Molecular Weight
242.32 g/mol244.332
Num Macro Chains
0
Molecular Formula
C15H18N2O
Molecular Formula
C15H18N2O
Molecular Formula
C15H18N2O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
111.109
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.807
Admet Ext Hepatotoxic
-3.70873
Admet Unknown Alog P98
0
Molecular Surface Area
254.08
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
3
Molecular Polar Surface Area
55.12
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.259
Admet Ext Ppb Applicability#Md
11.2055
Fda Maximum Daily Dose (Fdamdd)
0.8380.907
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.9351
Admet Ext Ppb Applicability#Mdpvalue
0.381757
Molecular Fractional Polar Surface Area
0.216
Admet Ext Hepatotoxic Applicability#Md
9.88623
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.114269
Quantitative Estimate Of Drug Likeness（Qed）
0.684