Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 18Links: 31
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19071
- Core Entity Id
- 24377
- Source Entity Count
- 1
- Preferred Name
- Fa
- Name En
- Pubchem Id
- 135398658
- Smiles Canonical
- C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
- Molecular Formula
- C19H19N7O6
- Molecular Weight
- 441.4040
- Inchikey
- OVBPIULPVIDEAO-LBPRGKRZSA-N
- Inchi
- InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N
- Cas Id
- 33609-88-0
- Ob Score
- 68.9600
- Mol Logp
- -0.0448
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2590
- Polar Surface Area
- 208.9800
- Molecular Volume
- 324.4700
- Alogp
- -0.2320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
FA
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
FA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fa
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fa
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fa
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-2-[[4-[(2-amino-4-keto-1H-pteridin-6-yl)methylamino]benzoyl]amino]glutaric acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-[[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
01769_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
33609-88-0
Role
alias
Source
TCMBank
Preferred
No
Name
4-Pteridinol, 2-amino-6-((p-((1,3-dicarboxypropyl)carbamoyl)anilino)methyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
47620_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
59-30-3
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-26387
Role
alias
Source
TCMBank
Preferred
No
Name
ARONIS014410
Role
alias
Source
TCMBank
Preferred
No
Name
Acfol (Spain)
Role
alias
Source
TCMBank
Preferred
No
Name
Acide folique [INN-French]
Role
alias
Source
TCMBank
Preferred
No
Name
Acido folico [INN-Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Acidum folicum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
Acifolic
Role
alias
Source
TCMBank
Preferred
No
Name
Antianemia factor
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000654
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000594
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002338
Role
alias
Source
TCMBank
Preferred
No
Name
C00504
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-59-30-3
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 666
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27470
Role
alias
Source
TCMBank
Preferred
No
Name
Cytofol
Role
alias
Source
TCMBank
Preferred
No
Name
D00070
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000494
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-419-0
Role
alias
Source
TCMBank
Preferred
No
Name
F7876_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
F8758_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
F8798_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
F8890_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
FOL
Role
alias
Source
TCMBank
Preferred
No
Name
Facid
Role
alias
Source
TCMBank
Preferred
No
Name
Factor U
Role
alias
Source
TCMBank
Preferred
No
Name
Folacid
Role
alias
Source
TCMBank
Preferred
No
Name
Folacin
Role
alias
Source
TCMBank
Preferred
No
Name
Folaemin [Netherlands]
Role
alias
Source
TCMBank
Preferred
No
Name
Folan
Role
alias
Source
TCMBank
Preferred
No
Name
Folasic (Australia)
Role
alias
Source
TCMBank
Preferred
No
Name
Folate
Role
alias
Source
TCMBank
Preferred
No
Name
Folbal
Role
alias
Source
TCMBank
Preferred
No
Name
Folcidin
Role
alias
Source
TCMBank
Preferred
No
Name
Folcidin (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Foldine [France]
Role
alias
Source
TCMBank
Preferred
No
Name
Folettes
Role
alias
Source
TCMBank
Preferred
No
Name
Foliamin
Role
alias
Source
TCMBank
Preferred
No
Name
Folic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Folic acid (JP15/USP/INN)
Role
alias
Source
TCMBank
Preferred
No
Name
Folic acid [BAN:INN:JAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Folicet
Role
alias
Source
TCMBank
Preferred
No
Name
Folicet (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Folico (Italy)
Role
alias
Source
TCMBank
Preferred
No
Name
Folina (Italy)
Role
alias
Source
TCMBank
Preferred
No
Name
Folipac
Role
alias
Source
TCMBank
Preferred
No
Name
Folsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Folsaure
Role
alias
Source
TCMBank
Preferred
No
Name
Folsav
Role
alias
Source
TCMBank
Preferred
No
Name
Folvite
Role
alias
Source
TCMBank
Preferred
No
Name
Glutamic acid, N-(p-(((2-amino-4-hydroxy-6-pteridinyl)methyl)amino)benzoyl)-, L-
Role
alias
Source
TCMBank
Preferred
No
Name
Glutamic acid, N-(p-(((2-amino-4-hydroxypyrimido(4,5-b)pyrazin-6-yl)methyl)amino)benzoyl)-, L
Role
alias
Source
TCMBank
Preferred
No
Name
Glutamic acid, pteroyl-, l-
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 2002
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000494
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s
Role
alias
Source
itcmdb_public
Preferred
No
Name
Incafolic
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000494
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001861
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004429
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006997
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001558
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002222
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001861
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina listova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
L-Glutamic acid, N-(4-(((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
L-glutamic acid, N-[4-[[(2-amino-4,8-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
Liver Lactobacillus casei factor
Role
alias
Source
TCMBank
Preferred
No
Name
Millafol
Role
alias
Source
TCMBank
Preferred
No
Name
Mission Prenatal
Role
alias
Source
TCMBank
Preferred
No
Name
Mittafol
Role
alias
Source
TCMBank
Preferred
No
Name
N-(4-(((2-Amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzo- yl)-L-glutamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
N-(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
N-(p-(((2-Amino-4-hydroxy-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
N-pteroyl-L-glutamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016265-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142391-01
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000494
Role
alias
Source
TCMBank
Preferred
No
Name
Nifolin [Denmark]
Role
alias
Source
TCMBank
Preferred
No
Name
Novofolacid [Canada]
Role
alias
Source
TCMBank
Preferred
No
Name
PGA (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000627
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_230
Role
alias
Source
TCMBank
Preferred
No
Name
PteGlu
Role
alias
Source
TCMBank
Preferred
No
Name
Pteroyl-L-glutamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Pteroyl-L-monoglutamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Pteroylmonoglutamate
Role
alias
Source
TCMBank
Preferred
No
Name
Pteroylmonoglutamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066738.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMP2_000137
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001357
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1502020
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001459
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000749
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001751
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000602
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001381
Role
alias
Source
TCMBank
Preferred
No
Name
Vitamin B11
Role
alias
Source
TCMBank
Preferred
No
Name
Vitamin B9
Role
alias
Source
TCMBank
Preferred
No
Name
Vitamin Bc
Role
alias
Source
TCMBank
Preferred
No
Name
Vitamin Be
Role
alias
Source
TCMBank
Preferred
No
Name
Vitamin M
Role
alias
Source
TCMBank
Preferred
No
Name
Folicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
folic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沙棘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
sea-buckthorn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-[[4-[(2-amino-4-keto-1H-pteridin-6-yl)methylamino]benzoyl]amino]glutaric acid(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid(2S)-2-[[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioic acid01769_FLUKA33609-88-04-Pteridinol, 2-amino-6-((p-((1,3-dicarboxypropyl)carbamoyl)anilino)methyl)-47620_FLUKA59-30-3AI3-26387ARONIS014410Acfol (Spain)Acide folique [INN-French]Acido folico [INN-Spanish]Acidum folicum [INN-Latin]AcifolicAntianemia factorBPBio1_000654BSPBio_000594BSPBio_002338C00504CAS-59-30-3CCRIS 666CHEBI:27470CytofolD00070DivK1c_000494EINECS 200-419-0F7876_SIALF8758_SIGMAF8798_SIALF8890_SIGMAFOLFacidFactor UFolacidFolacinFolaemin [Netherlands]FolanFolasic (Australia)FolateFolbalFolcidinFolcidin (VAN)Foldine [France]FolettesFoliaminFolic acidFolic acid (JP15/USP/INN)Folic acid [BAN:INN:JAN]FolicetFolicet (TN)Folico (Italy)Folina (Italy)FolipacFolsaeureFolsaureFolsavFolviteGlutamic acid, N-(p-(((2-amino-4-hydroxy-6-pteridinyl)methyl)amino)benzoyl)-, L-Glutamic acid, N-(p-(((2-amino-4-hydroxypyrimido(4,5-b)pyrazin-6-yl)methyl)amino)benzoyl)-, LGlutamic acid, pteroyl-, l-HSDB 2002IDI1_000494InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/sIncafolicKBio1_000494KBio2_001861KBio2_004429KBio2_006997KBio3_001558KBioGR_002222KBioSS_001861Kyselina listova [Czech]L-Glutamic acid, N-(4-(((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid, N-[4-[[(2-amino-4,8-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-Liver Lactobacillus casei factorMillafolMission PrenatalMittafolN-(4-(((2-Amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzo- yl)-L-glutamic acidN-(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acidN-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acidN-(p-(((2-Amino-4-hydroxy-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acidN-pteroyl-L-glutamic acidNCGC00016265-01NCGC00142391-01NINDS_000494Nifolin [Denmark]Novofolacid [Canada]PGA (VAN)Prestwick3_000627Prestwick_230PteGluPteroyl-L-glutamic acidPteroyl-L-monoglutamic acidPteroylmonoglutamatePteroylmonoglutamic acidSDCCGMLS-0066738.P001SMP2_000137SPBio_001357SPECTRUM1502020Spectrum2_001459Spectrum3_000749Spectrum4_001751Spectrum5_000602Spectrum_001381Vitamin B11Vitamin B9Vitamin BcVitamin BeVitamin MFolicacid沙棘sea-buckthorn9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
33609-88-0
Hit
C0081
Herb
HBIN026332HBIN026628
Npass
NPC147983
Tcmid
309677851
Tcmsp
MOL000433
Sym Map
SMIT03036SMIT15403
Tcm Id
140171401814019140204330
Pub Chem
1353986586037
Tcmbank
TCMBANKIN058186TCMBANKIN021893
Etcm Ingredient
FAFolic acid
Itcmdb Generated
ITX-INGREDIENT-0F709BAE6A19ITX-INGREDIENT-2938834B40B1ITX-INGREDIENT-D112B622D43F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.84313
Jx
1.52562
Jy
1.61505
Bic
0.69978
Cic
1.15686
Phi
6.81967
Sic
0.76862
Log D
-3.133
Sc 0
32
Sc 1
34
Sc 2
47
Type
Other ingredients
Alog P
-0.232
Chi 0
23.2504
Chi 1
15.2233
Chi 2
14.2033
In Ch I
InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
Mol Wt
441.4040000000002
Pmi X
170.74
Cas Id
33609-88-0
Energy
42.48
Sc 3 C
11
Sc 3 P
57
Smiles
C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Zagreb
162
37 Flag
37
Chi 3 C
2.54599
Chi 3 P
10.7783
Chi V 0
16.5318
Chi V 1
9.33492
Chi V 2
6.71232
C Count
19
Kappa 1
26.6021
Kappa 2
12.6301
Kappa 3
8.03324
Mol Log P
-0.04479999999999867
N Count
7
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
108.312
Chi 3 Ch
0
Dipole X
-1.36939
Dipole Y
5.85878
Dipole Z
1.09659
Iac Mean
1.81786
In Ch Ikey
OVBPIULPVIDEAO-LBPRGKRZSA-N
Is Chiral
0
Ob Score
68.9668.96043668.96043622
Suppress
0
Tcm Name
沙棘
Chi V 3 C
0.74978
Chi V 3 P
4.35712
Es Sum D O
46.029
Es Sum T N
0
E Adj Equ
470.255
E Adj Mag
616.131
Hba Count
7
Hbd Count
4
Iac Total
92.7112
Jurs Rasa
0.37609
Jurs Rncg
0.08923
Jurs Rncs
4.81863
Jurs Rpcg
0.14316
Jurs Rpcs
0.93359
Jurs Rpsa
0.6239
Jurs Sasa
677.519
Jurs Tasa
254.81
Jurs Tpsa
422.709
Num Atoms
32
Num Bonds
34
Num Rings
3
Shadow Xy
120.067
Shadow Xz
77.3082
Shadow Yz
28.3881
Shadow Nu
5.17589
V Adj Equ
360.824
V Adj Mag
413.947
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/沙棘/structure/folic acid.mol2
Chi V 3 Ch
0
Dipole Mag
6.11581
Es Sum Aa N
8.276
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.897
Es Sum S Oh
17.829
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.4551
Kappa 2 Am
9.71848
Kappa 3 Am
5.90718
Num Hdonors
6
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
4
Es Count T N
0
Es Sum Aa Ch
7.622
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.5
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-3.655
Es Sum S Ch3
0
Es Sum S Nh2
5.471
Es Sum S Nh3
0
Es Sum Ss Nh
7.716
Es Sum Sss N
0
Jurs Dpsa 1
-365.95
Jurs Dpsa 3
132.115
Jurs Fnsa 1
0.77006
Jurs Fnsa 2
-2.86307
Jurs Fnsa 3
-0.16889
Jurs Fpsa 1
0.22993
Jurs Fpsa 2
0.44782
Jurs Fpsa 3
0.02611
Jurs Pnsa 1
521.734
Jurs Pnsa 2
-1939.78
Jurs Pnsa 3
-114.42
Jurs Ppsa 1
155.784
Jurs Ppsa 3
17.6957
Jurs Wnsa 1
353.485
Jurs Wnsa 2
-1314.24
Jurs Wnsa 3
-77.5214
Jurs Wpsa 1
105.547
Jurs Wpsa 3
11.9892
Num Pi Bonds
0
Tcm Name En
sea-buckthorn
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
Admet Psa 2 D
209.65
Es Count Aa N
2
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.38
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.31
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
13
Num H Donors
6
Admet Alog P98
-0.232
Admet Ext Ppb
-31.0936
Drug Likeness
0.259
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
5
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
3
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
9
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
17
Organic Count
32
Rad Of Gyration
5.85699
Shadow Xyfrac
0.60232
Shadow Xzfrac
0.69455
Shadow Yzfrac
0.7371
Strain Energy
42.67
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
441.14
Molecular Sasa
653.439
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.0022
Shadow Ylength
8.30505
Shadow Zlength
4.6373
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N
Molecular Savol
580.825
Molecule Weight
441.45
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.47871
Admet Solubility
-3.378
Canonical Smiles
C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N
Herb Alias Names
InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s
Minimized Energy
-0.19
Molecular Weight
441.140
Molecular Volume
324.47
Molecular Weight
441.4
Molecule Formula
C19H19N7O6
Num Macro Chains
0
Molecular Formula
C19H19N7O6
Molecular Formula
C19H19N7O6
Molecular Formula
C19H19N7O6
Num Rotatable Bonds
9
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
9
Molecular Polar Sasa
330.447
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.97
Admet Ext Hepatotoxic
-6.59393
Admet Unknown Alog P98
0
Molecular Surface Area
427.97
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
13
Molecular Polar Surface Area
208.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.505
Admet Ext Ppb Applicability#Md
15.7255
Fda Maximum Daily Dose (Fdamdd)
0.907
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.8686
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.488
Admet Ext Hepatotoxic Applicability#Md
10.9018
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008429
Quantitative Estimate Of Drug Likeness（Qed）
0.233