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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29005
- Core Entity Id
- 35425
- Source Entity Count
- 1
- Preferred Name
- Palustrine
- Name En
- Pubchem Id
- 442867
- Smiles Canonical
- CCC(C1CC=CC2N1CCCNCCCCNC(=O)C2)O
- Molecular Formula
- C17H31N3O2
- Molecular Weight
- 309.4540
- Inchikey
- YBZUGUWOQLUNKD-PMPSAXMXSA-N
- Inchi
- InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)/t14-,15+,16+/m1/s1
- Isomeric Smiles
- CC[C@@H]([C@@H]1CC=C[C@H]2N1CCCNCCCCNC(=O)C2)O
- Cas Id
- 22324-44-3
- Ob Score
- 12.8917
- Mol Logp
- 1.0362
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6670
- Polar Surface Area
- 64.5900
- Molecular Volume
- 273.7100
- Alogp
- 0.7810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Palustrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Palustrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Palustrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Palustrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Palustrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(13S,17S)-17-((1S)-1-hydroxypropyl)-1,5,10-triazabicyclo(11.4.0)heptadec-14-en-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13S,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(13S,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
Role
alias
Source
TCMBank
Preferred
No
Name
17-(1-hydroxypropyl)-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
Role
alias
Source
TCMBank
Preferred
No
Name
22324-44-3
Role
alias
Source
HERB_v2
Preferred
No
Name
22324-44-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
22324-44-3
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9DJH
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DJH
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NB0HZ
Role
alias
Source
TCMBank
Preferred
No
Name
C10608
Role
alias
Source
TCMBank
Preferred
No
Name
C10608
Role
alias
Source
HERB_v2
Preferred
No
Name
C10608
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7902
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7902
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20944972
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20944972
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094142
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094142
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107609
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107609
Role
alias
Source
itcmdb_public
Preferred
No
Name
palustrine
Role
alias
Source
TCMBank
Preferred
No
Name
palustrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(13S,17S)-17-((1S)-1-hydroxypropyl)-1,5,10-triazabicyclo(11.4.0)heptadec-14-en-11-one(13S,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one17-(1-hydroxypropyl)-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one22324-44-3AC1L9DJHAC1NB0HZC10608CHEBI:7902DTXSID20944972NS00094142Q27107609palustrin
Cross References
Trusted external identifiers retained for this final record.
Cas
22324-44-3
Herb
HBIN038715
Tcmid
16563
Tcmsp
MOL011959
Sym Map
SMIT12787SMIT17088
Tcm Id
102401102011021110221102311024
Pub Chem
442867
Tcmbank
TCMBANKIN004933TCMBANKIN032921
Etcm Ingredient
Palustrinepalustrin
Itcmdb Generated
ITX-INGREDIENT-90BA8073082FITX-INGREDIENT-E1B92BBB3856ITX-INGREDIENT-FBC60E583215
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.35005
Jx
1.99696
Jy
2.08118
Bic
0.72139
Cic
1.10938
Phi
7.35716
Sic
0.75122
Log D
-0.872
Sc 0
22
Sc 1
23
Sc 2
29
Alog P
0.781
Chi 0
15.7862
Chi 1
10.7195
Chi 2
8.79732
In Ch I
InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)/t14-,15+,16+/m1/s1
Mol Wt
309.454
Pmi X
180.055
Cas Id
22324-44-3
Energy
14.9
Sc 3 C
5
Sc 3 P
36
Smiles
CCC(C1CC=CC2N1CCCNCCCCNC(=O)C2)O
Zagreb
104
37 Flag
37
Chi 3 C
0.9632
Chi 3 P
7.08216
Chi V 0
13.7605
Chi V 1
8.79926
Chi V 2
6.3767
C Count
17
Kappa 1
18.3403
Kappa 2
9.9881
Kappa 3
5.86419
Mol Log P
1.0362
N Count
3
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
90.3
Chi 3 Ch
0
Dipole X
-1.87188
Dipole Y
3.55819
Dipole Z
0.10219
Iac Mean
1.39165
In Ch Ikey
YBZUGUWOQLUNKD-PMPSAXMXSA-N
Is Chiral
0
Ob Score
12.89169412.8916943412.892
Suppress
1
Tcm Name
木贼
Admet Bbb
-0.974
Chi V 3 C
0.4938
Chi V 3 P
4.7171
Es Sum D O
12.136
Es Sum T N
0
E Adj Equ
263.882
E Adj Mag
339.763
Hba Count
1
Hbd Count
3
Iac Total
73.7579
Jurs Rasa
0.77389
Jurs Rncg
0.19896
Jurs Rncs
5.11646
Jurs Rpcg
0.51534
Jurs Rpcs
3.48511
Jurs Rpsa
0.2261
Jurs Sasa
472.819
Jurs Tasa
365.912
Jurs Tpsa
106.907
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
86.6531
Shadow Xz
48.1332
Shadow Yz
34.5257
Shadow Nu
2.84349
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/木贼/structure/palustrin.mol2
Chi V 3 Ch
0
Dipole Mag
4.02182
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
10.329
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.444
Kappa 2 Am
9.27872
Kappa 3 Am
5.35406
Num Hdonors
3
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
4.277
Es Sum Dss C
0.123
Es Sum S Ch3
2.02
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
6.49
Es Sum Sss N
2.34
Jurs Dpsa 1
-334.183
Jurs Dpsa 3
47.4248
Jurs Fnsa 1
0.85339
Jurs Fnsa 2
-1.67909
Jurs Fnsa 3
-0.09365
Jurs Fpsa 1
0.1466
Jurs Fpsa 2
0.06075
Jurs Fpsa 3
0.00665
Jurs Pnsa 1
403.501
Jurs Pnsa 2
-793.906
Jurs Pnsa 3
-44.2775
Jurs Ppsa 1
69.318
Jurs Ppsa 3
3.1473
Jurs Wnsa 1
190.783
Jurs Wnsa 2
-375.374
Jurs Wnsa 3
-20.9353
Jurs Wpsa 1
32.7749
Jurs Wpsa 3
1.4881
Num Pi Bonds
0
Tcm Name En
Equisetum hiemale
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
67.089
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
9.019
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.072
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
0.781
Admet Ext Ppb
-8.71925
Drug Likeness
0.667
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
2
Es Count Dss C
1
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
31
Num Ring Bonds
18
Organic Count
22
Rad Of Gyration
2.46266
Shadow Xyfrac
0.65424
Shadow Xzfrac
0.72811
Shadow Yzfrac
0.74122
Strain Energy
5.12
Es Count Ss Ch2
10
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
309.242
Molecular Sasa
567.665
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
13.7103
Shadow Ylength
9.66042
Shadow Zlength
4.82165
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
3
Isomeric Smiles
CC[C@@H]([C@@H]1CC=C[C@H]2N1CCCNCCCCNC(=O)C2)O
Molecular Savol
485.529
Molecule Weight
309.51
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.77567
Admet Solubility
-2.014
Canonical Smiles
CCC(C1CC=CC2N1CCCNCCCCNC(=O)C2)O
Herb Alias Names
(13S,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one22324-44-3C10608AC1L9DJH(13S,17S)-17-((1S)-1-hydroxypropyl)-1,5,10-triazabicyclo(11.4.0)heptadec-14-en-11-oneCHEBI:7902DTXSID20944972NS00094142Q27107609
Minimized Energy
9.78
Molecular Weight
309.240
Molecular Volume
273.71
Molecular Weight
309.45
Num Macro Chains
0
Molecular Formula
C17H31N3O2
Molecular Formula
C17H31N3O2
Molecular Formula
C17H31N3O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
12787.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
104.292
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.748
Admet Ext Hepatotoxic
-7.66575
Admet Unknown Alog P98
0
Molecular Surface Area
344.78
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
5
Molecular Polar Surface Area
64.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.183
Admet Ext Ppb Applicability#Md
14.6219
Fda Maximum Daily Dose (Fdamdd)
0.722
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.305
Admet Ext Ppb Applicability#Mdpvalue
5e-06
Molecular Fractional Polar Surface Area
0.187
Admet Ext Hepatotoxic Applicability#Md
8.87622
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.519959
Quantitative Estimate Of Drug Likeness（Qed）
0.667