ITCMDBv1
IngredientID 31909

Tnp00221

C15H20N2O

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Herb: 8Ingredient: 1Target: 1Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31909
Core Entity Id
38658
Source Entity Count
1
Preferred Name
Tnp00221
Name En
Pubchem Id
442963
Smiles Canonical
C=CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
Molecular Formula
C15H20N2O
Molecular Weight
244.3380
Inchikey
ZVTFRRVBMAUIQW-QWHCGFSZSA-N
Inchi
InChI=1S/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/t12-,13+/m0/s1
Isomeric Smiles
C=CCCN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2
Cas Id
529-78-2
Ob Score
75.8210
Mol Logp
1.8435
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
3
Drug Likeness
0.7580
Polar Surface Area
23.5500
Molecular Volume
211.2800
Alogp
1.1360

Names

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

Name
Rhombifoline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tnp00221
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Rhombifoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rhombifoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rhombifoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rhombifoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
TNP00221
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tnp00221
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tnp00221
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tnp00221
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rhombifoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
牧马豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU MA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lanceleaf Thermopsis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,5S)-3-(But-3-en-1-yl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,5S)-3-(But-3-en-1-yl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Methano-8H-pyrido(1,2-a)(1,4)diazocin-8-one, 3-(3-butenyl)-1,2,3,4 ,5,6-hexahydro-, (1R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Methano-8H-pyrido(1,2-a)(1,4)diazocin-8-one, 3-(3-butenyl)-1,2,3,4 ,5,6-hexahydro-, (1R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Methano-8H-pyrido(1,2-a)(1,4)diazocin-8-one, 3-(3-butenyl)-1,2,3,4,5,6-hexahydro-, (1R)-
Role
alias
Source
TCMBank
Preferred
No
Name
529-78-2
Role
alias
Source
HERB_v2
Preferred
No
Name
529-78-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760677
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760677
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1397610
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1397610
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501118132
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501118132
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7649
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7649
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00017298-01
Role
alias
Source
TCMBank
Preferred
No
Name
Rhombifoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhombifoline
Role
alias
Source
HERB_v2
Preferred
No
Name
TNP00221
Role
alias
Source
itcmdb_public
Preferred
No
Name
TNP00221
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Rhombifoline牧马豆MU MA DOULanceleaf Thermopsis(1R,5S)-3-(But-3-en-1-yl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one(1R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one1,5-Methano-8H-pyrido(1,2-a)(1,4)diazocin-8-one, 3-(3-butenyl)-1,2,3,4 ,5,6-hexahydro-, (1R)-1,5-Methano-8H-pyrido(1,2-a)(1,4)diazocin-8-one, 3-(3-butenyl)-1,2,3,4,5,6-hexahydro-, (1R)-529-78-2AKOS040760677CHEMBL1397610DTXSID501118132HY-N7649NCGC00017298-01

Cross References

Trusted external identifiers retained for this final record.

Cas
529-78-2
Herb
HBIN042289HBIN046501
Npass
NPC317799
Tcmid
18804
Tcmsp
MOL006639
Sym Map
SMIT08221SMIT17475
Pub Chem
44296354735592795
Tcmbank
TCMBANKIN006084TCMBANKIN015940TCMBANKIN057112
Etcm Ingredient
Rhombifoline
Itcmdb Generated
ITX-INGREDIENT-146001B1BE48ITX-INGREDIENT-3562042A037D

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.50325
Jx
1.70904
Jy
1.76934
Bic
0.76407
Cic
0.66666
Phi
3.0804
Sic
0.84012
Log D
-0.424
Sc 0
18
Sc 1
20
Sc 2
28
Type
Other ingredients
Alog P
1.136
Chi 0
12.5352
Chi 1
8.77519
Chi 2
7.81306
In Ch I
InChI=1S/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/t12-,13+/m0/s1
Mol Wt
244.338
Pmi X
74.4932
Energy
17.08
Sc 3 C
6
Sc 3 P
38
Smiles
C1([H])=C([H])C(=O)N2C([C@@]([H])(C([H])([H])N(C([H])([H])C([H])([H])C([H])=C([H])[H])C3([H])[H])C([H])([H])[C@]3([H])C2([H])[H])=C1[H]C=CCCN1CC2CC(C1)C3=CC=CC(=O)N3C2
Zagreb
96
Chi 3 C
1.08278
Chi 3 P
6.59352
Chi V 0
10.7165
Chi V 1
6.80667
Chi V 2
5.53506
Kappa 1
13.005
Kappa 2
5.55102
Kappa 3
2.65927
Mol Log P
1.8435
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.215
Chi 3 Ch
0
Dipole X
2.70555
Dipole Y
-5.66431
Dipole Z
-0.36703
Iac Mean
1.3784
In Ch Ikey
ZVTFRRVBMAUIQW-QWHCGFSZSA-N
Is Chiral
0
Ob Score
75.82175.8210858975.821086
Suppress
0
Tcm Name
牧马豆
Admet Bbb
-0.183
Chi V 3 C
0.71287
Chi V 3 P
4.20482
Es Sum D O
11.884
Es Sum T N
0
E Adj Equ
233.696
E Adj Mag
325.212
Hba Count
1
Hbd Count
0
Iac Total
52.3793
Jurs Rasa
0.87255
Jurs Rncg
0.24944
Jurs Rncs
0.70926
Jurs Rpcg
0.79444
Jurs Rpcs
6.332
Jurs Rpsa
0.12744
Jurs Sasa
426.279
Jurs Tasa
371.95
Jurs Tpsa
54.3283
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
62.0102
Shadow Xz
51.1275
Shadow Yz
32.0063
Shadow Nu
2.17523
Tcm Name2
MU MA DOU
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/7342.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.288
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
4.72928
Kappa 3 Am
2.18102
Num Hdonors
0
Num Chains
2
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
3.792
Es Sum Dds N
0
Es Sum Ds Ch
7.693
Es Sum Dss C
1.406
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.519
Jurs Dpsa 1
-124.854
Jurs Dpsa 3
30.3597
Jurs Fnsa 1
0.64644
Jurs Fnsa 2
-0.7827
Jurs Fnsa 3
-0.06428
Jurs Fpsa 1
0.35355
Jurs Fpsa 2
0.10781
Jurs Fpsa 3
0.00694
Jurs Pnsa 1
275.566
Jurs Pnsa 2
-333.646
Jurs Pnsa 3
-27.3975
Jurs Ppsa 1
150.712
Jurs Ppsa 3
2.96225
Jurs Wnsa 1
117.468
Jurs Wnsa 2
-142.226
Jurs Wnsa 3
-11.679
Jurs Wpsa 1
64.2455
Jurs Wpsa 3
1.26274
Num Pi Bonds
0
Tcm Name En
Lanceleaf Thermopsis
Admet Psa 2 D
24.005
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
6.525
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.177
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
1.136
Admet Ext Ppb
-2.2006
Drug Likeness
0.758
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
1
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
2
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.78349
Shadow Xyfrac
0.62113
Shadow Xzfrac
0.61121
Shadow Yzfrac
0.69736
Strain Energy
5.4
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
244.158
Molecular Sasa
444.785
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4891
Shadow Ylength
7.40109
Shadow Zlength
6.20122
Admet Bbb Level
2
Isomeric Smiles
C=CCCN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2
Molecular Savol
387.374
Molecule Weight
244.37
Num Atom Classes
18
Num Bridge Bonds
10
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.34955
Admet Solubility
-2.479
Canonical Smiles
C=CCCN1CC2CC(C1)C3=CC=CC(=O)N3C2
Herb Alias Names
529-78-2(1R,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one1,5-Methano-8H-pyrido(1,2-a)(1,4)diazocin-8-one, 3-(3-butenyl)-1,2,3,4 ,5,6-hexahydro-, (1R)-(1R,5S)-3-(But-3-en-1-yl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-oneCHEMBL1397610DTXSID501118132HY-N7649TNP00221AKOS040760677
Minimized Energy
11.68
Molecular Weight
244.160
Molecular Volume
211.28
Molecular Weight
244.33244.33 g/mol244.332
Num Macro Chains
0
Molecular Formula
C15H20N2O
Molecular Formula
C15H20N2O
Molecular Formula
C15H20N2O
Num Rotatable Bonds
3
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
3
Molecular Polar Sasa
33.7408
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.716
Admet Ext Hepatotoxic
-7.10396
Admet Unknown Alog P98
0
Molecular Surface Area
257.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
23.55
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.075
Admet Ext Ppb Applicability#Md
12.222
Fda Maximum Daily Dose (Fdamdd)
0.938
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.7437
Admet Ext Ppb Applicability#Mdpvalue
0.056065
Molecular Fractional Polar Surface Area
0.091
Admet Ext Hepatotoxic Applicability#Md
10.2741
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000556
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.047917
Quantitative Estimate Of Drug Likeness（Qed）
0.758