Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 11Ingredient: 1Reference: 2Target: 6Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29214
- Core Entity Id
- 35659
- Source Entity Count
- 1
- Preferred Name
- Pau
- Name En
- Pubchem Id
- 167945
- Smiles Canonical
- CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O
- Molecular Formula
- C9H17NO5
- Molecular Weight
- 219.2370
- Inchikey
- GHOKWGTUZJEAQD-ZETCQYMHSA-N
- Inchi
- InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
- Isomeric Smiles
- CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
- Cas Id
- 3563-85-7
- Ob Score
- 28.3900
- Mol Logp
- -1.0433
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4560
- Polar Surface Area
- 106.8600
- Molecular Volume
- 180.0700
- Alogp
- -1.0590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pau
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Vitamin B5
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
PAU
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pau
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pau
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pau
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vitamin B5
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vitamin B5
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vitamin b5
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vitamin b5
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vitamin b5
Role
preferred
Source
TCMBank
Preferred
Yes
Name
椰子瓤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE ZI RANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coconut AIbumen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Pantothenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Pantothenic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(D)-(+)-Pantothenic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(D,+)-N(alpha-gamma-Dihydroxy-beta,beta-dimethylbutyryl)-beta-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, ion(1-)
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, ion(1-)
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-pantothenate
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-pantothenate
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-pantothenate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-pantothenate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-pantothenic acid
Role
alias
Source
TCMBank
Preferred
No
Name
10-20-8
Role
alias
Source
TCMBank
Preferred
No
Name
137-08-6
Role
alias
Source
TCMBank
Preferred
No
Name
137-08-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
20938-62-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
20938-62-9
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3563-85-7
Role
alias
Source
TCMBank
Preferred
No
Name
3bex
Role
alias
Source
TCMBank
Preferred
No
Name
3bex
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-04-00-02569 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
79-83-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
79-83-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AB00375056_03
Role
alias
Source
SymMap_v2
Preferred
No
Name
AB00375056_03
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L50WB
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L50WB
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q5P1E
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q5P1E
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1727064
Role
alias
Source
TCMBank
Preferred
No
Name
C00864
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:29032
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:29032
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:46905
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-15891
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-15891
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1A3579
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK1A3579
Role
alias
Source
TCMBank
Preferred
No
Name
Chick antidermatitis factor
Role
alias
Source
TCMBank
Preferred
No
Name
Chick antidermatitis factor
Role
alias
Source
HERB_v2
Preferred
No
Name
Chick antidermatitis factor
Role
alias
Source
itcmdb_public
Preferred
No
Name
D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
D-pantothenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
D-pantothenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 201-229-0
Role
alias
Source
TCMBank
Preferred
No
Name
GHOKWGTUZJEAQD-ZETCQYMHSA-M
Role
alias
Source
TCMBank
Preferred
No
Name
GHOKWGTUZJEAQD-ZETCQYMHSA-M
Role
alias
Source
SymMap_v2
Preferred
No
Name
HSDB 1020
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina pantothenova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANINE
Role
alias
Source
TCMBank
Preferred
No
Name
N-[(R)-2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl]-beta-alanine anion
Role
alias
Source
SymMap_v2
Preferred
No
Name
N-[(R)-2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl]-beta-alanine anion
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00183031-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00183031-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
PANTOTHENIC ACID(d) Na salt
Role
alias
Source
SymMap_v2
Preferred
No
Name
PANTOTHENIC ACID(d) Na salt
Role
alias
Source
TCMBank
Preferred
No
Name
PANTOTHENOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
PANTOTHENOIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
PANTOTHENOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Pantothenic acid, D-
Role
alias
Source
TCMBank
Preferred
No
Name
Pantothenic acid, D- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
b-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, ion(1-), (R)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, ion(1-), (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
pantothenate
Role
alias
Source
TCMBank
Preferred
No
Name
pantothenate
Role
alias
Source
itcmdb_public
Preferred
No
Name
pantothenate
Role
alias
Source
SymMap_v2
Preferred
No
Name
pantothenate
Role
alias
Source
HERB_v2
Preferred
No
Name
pantothenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
vitamin B5
Role
alias
Source
itcmdb_public
Preferred
No
Name
vitamin B5
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Vitamin B5椰子瓤YE ZI RANGCoconut AIbumen(+)-Pantothenic acid(D)-(+)-Pantothenic acid(D,+)-N(alpha-gamma-Dihydroxy-beta,beta-dimethylbutyryl)-beta-alanine(R)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, ion(1-)(R)-pantothenate(R)-pantothenic acid10-20-8137-08-620938-62-93-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]propanoic acid3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propionic acid3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid3563-85-73bex4-04-00-02569 (Beilstein Handbook Reference)79-83-4AB00375056_03AC1L50WBAC1Q5P1EBRN 1727064C00864CHEBI:29032CHEBI:46905CJ-15891CTK1A3579Chick antidermatitis factorD(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanineD-pantothenic acidEINECS 201-229-0GHOKWGTUZJEAQD-ZETCQYMHSA-MHSDB 1020Kyselina pantothenova [Czech]N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanineN-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANINEN-[(R)-2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl]-beta-alanine anionNCGC00183031-01PANTOTHENIC ACID(d) Na saltPANTOTHENOIC ACIDPantothenic acid, D-Pantothenic acid, D- (8CI)b-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]- (9CI)beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)-beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)- (9CI)beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, ion(1-), (R)-beta-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-pantothenatepantothenic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
3563-85-7
Herb
HBIN038965HBIN048044
Npass
NPC49894NPC60151
Tcmid
2253933493
Tcmsp
MOL004493
Sym Map
SMIT06411SMIT18193
Tcm Id
24241
Pub Chem
1679456613
Tcmbank
TCMBANKIN030285TCMBANKIN057561TCMBANKIN059114
Drug Bank
DB01783
Etcm Ingredient
Vitamin B5
Itcmdb Generated
ITX-INGREDIENT-B66DF017F7ECITX-INGREDIENT-E2A400EF0BBC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32323
Jx
3.84652
Jy
4.11533
Bic
0.8308
Cic
0.58365
Phi
5.4146
Sic
0.8506
Log D
-2.519
Sc 0
15
Sc 1
14
Sc 2
19
Type
Other ingredients
Alog P
-1.059
Chi 0
12.0605
Chi 1
6.80856
Chi 2
6.43284
In Ch I
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
Mol Wt
219.237
Pmi X
50.8288
Cas Id
3563-85-7
Energy
5.17
Sc 3 C
7
Sc 3 P
19
Smiles
C([C@]([H])(O[H])C(C([H])([H])O[H])(C([H])([H])[H])C([H])([H])[H])(=O)N([H])C([H])([H])C([H])([H])C(=O)O[H]CC(C)(CO)C(C(=O)NCCC(=O)O)OCC(C)(CO)C(C(=O)NCCC(=O)[O-])O
Zagreb
66
Chi 3 C
1.86109
Chi 3 P
4.43838
Chi V 0
8.8568
Chi V 1
4.59429
Chi V 2
3.98399
Kappa 1
15
Kappa 2
6.55401
Kappa 3
5.58448
Mol Log P
-1.043299999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
51.511
Chi 3 Ch
0
Dipole X
-1.24844
Dipole Y
4.18899
Dipole Z
-1.26148
Iac Mean
1.57419
In Ch Ikey
GHOKWGTUZJEAQD-ZETCQYMHSA-N
Is Chiral
0
Ob Score
28.3928.39030128.39030119
Suppress
0
Tcm Name
椰子瓤
Chi V 3 C
1.2385
Chi V 3 P
2.03418
Es Sum D O
21.414
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
2
Hbd Count
3
Iac Total
50.3742
Jurs Rasa
0.42955
Jurs Rncg
0.19081
Jurs Rncs
8.38241
Jurs Rpcg
0.3323
Jurs Rpcs
3.13012
Jurs Rpsa
0.57044
Jurs Sasa
399.213
Jurs Tasa
171.484
Jurs Tpsa
227.729
Num Atoms
15
Num Bonds
14
Num Rings
0
Shadow Xy
58.7693
Shadow Xz
44.5591
Shadow Yz
24.6467
Shadow Nu
2.32213
Tcm Name2
YE ZI RANG
V Adj Equ
121.951
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/8913.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.54946
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
26.701
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.02
Kappa 2 Am
5.79309
Kappa 3 Am
4.86927
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
0
Es Sum Dss C
-1.693
Es Sum S Ch3
3.072
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.273
Es Sum Sss N
0
Jurs Dpsa 1
-202.127
Jurs Dpsa 3
83.9054
Jurs Fnsa 1
0.75315
Jurs Fnsa 2
-1.56179
Jurs Fnsa 3
-0.18951
Jurs Fpsa 1
0.24684
Jurs Fpsa 2
0.19294
Jurs Fpsa 3
0.02067
Jurs Pnsa 1
300.67
Jurs Pnsa 2
-623.484
Jurs Pnsa 3
-75.653
Jurs Ppsa 1
98.5427
Jurs Ppsa 3
8.2524
Jurs Wnsa 1
120.031
Jurs Wnsa 2
-248.903
Jurs Wnsa 3
-30.2016
Jurs Wpsa 1
39.3395
Jurs Wpsa 3
3.29446
Num Pi Bonds
0
Tcm Name En
Coconut AIbumen
Admet Psa 2 D
109.858
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.565
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.351
Es Sum Sss Nh
0
Es Sum Ssss C
-0.938
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
-1.059
Admet Ext Ppb
-7.64608
Drug Likeness
0.456
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
0
Es Count Dss C
2
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
0
Organic Count
15
Rad Of Gyration
3.08607
Shadow Xyfrac
0.65151
Shadow Xzfrac
0.59404
Shadow Yzfrac
0.63448
Strain Energy
5.4
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
219.111
Molecular Sasa
398.292
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1978
Shadow Ylength
6.83476
Shadow Zlength
5.68349
Admet Bbb Level
4
Isomeric Smiles
CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
Molecular Savol
345.269
Molecule Weight
219.27
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.00057
Admet Solubility
1.104
Canonical Smiles
CC(C)(CO)C(C(=O)NCCC(=O)O)O
Herb Alias Names
pantothenic acidD-pantothenic acid79-83-4vitamin B5pantothenateChick antidermatitis factor(R)-pantothenate(+)-Pantothenic acid(D)-(+)-Pantothenic acidPANTOTHENOIC ACID
Minimized Energy
-0.23
Molecular Weight
219.110
Molecular Volume
180.07
Molecular Weight
218.23 g/mol219.235219.24
Num Macro Chains
0
Molecular Formula
C9H17NO5
Molecular Formula
C9H16NO5-C9H17NO5
Molecular Formula
C9H17NO5
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
191.922
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.983
Admet Ext Hepatotoxic
-12.4397
Admet Unknown Alog P98
0
Molecular Surface Area
256.8
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
106.86
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.481
Admet Ext Ppb Applicability#Md
11.4934
Fda Maximum Daily Dose (Fdamdd)
0.028
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7867
Admet Ext Ppb Applicability#Mdpvalue
0.250885
Molecular Fractional Polar Surface Area
0.416
Admet Ext Hepatotoxic Applicability#Md
9.64732
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.032631
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.180208
Quantitative Estimate Of Drug Likeness（Qed）
0.407