Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29356
- Core Entity Id
- 35814
- Source Entity Count
- 1
- Preferred Name
- Pentadecylic acid
- Name En
- Pubchem Id
- 13849
- Smiles Canonical
- CCCCCCCCCCCCCCC(=O)O
- Molecular Formula
- C15H30O2
- Molecular Weight
- 242.4030
- Inchikey
- WQEPLUUGTLDZJY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
- Isomeric Smiles
- CCCCCCCCCCCCCCC(=O)O
- Cas Id
- 1002-84-2
- Ob Score
- 20.1846
- Mol Logp
- 5.1622
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.4530
- Polar Surface Area
- 37.2900
- Molecular Volume
- 235.9800
- Alogp
- 5.9360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pentadecylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
PENTADECYLIC ACID
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pentadecanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pentadecanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pentadecanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pentadecanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pentadecylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pentadecylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pentadecylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
党参;干地黄;栝楼;芦荟(库拉索芦荟);双边栝楼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茵陈;沙菀子;白茅根;川芎;白扁豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia capillaries
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bupleurum chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DANG SHEN; GAN DI HUANG; GUA LOU; LU HUI; SHUANG BIAN GUA LOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pilose Asiabell; Adhesive Rehmannia Dried Root; Mongolian Snakegourd; Kulaso Aloe Dried Juice ;Rosthorn Snakegourd
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Radix Bupleuri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1002-84-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
1002-84-2
Role
alias
Source
HERB_v2
Preferred
No
Name
C15:0
Role
alias
Source
itcmdb_public
Preferred
No
Name
C15:0
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 28486
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 28486
Role
alias
Source
HERB_v2
Preferred
No
Name
PENTADECANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
PENTADECANOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentadecyclate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentadecyclate
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentadecyclic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentadecyclic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentadecylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentadecylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Pentadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Pentadecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Pentadecylate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Pentadecylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Pentadecylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Pentadecylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27);13.补虚药(60-62);7.止血药(25-26);8.活血化瘀药(33-33);13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal;tonifying and replenishing medicinal;hemostatic medicinal;blood-activating and stasis-resolving medicinal;tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5);2.补阳药(22-23);1.凉血止血药(8-9);1.活血止痛药(7-7);1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal;yang-tonifying medicinal;blood-cooling hemostatic medicinal;blood-activating analgesic medicinal;qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Pentadecanoic Acid党参;干地黄;栝楼;芦荟(库拉索芦荟);双边栝楼柴胡茵陈;沙菀子;白茅根;川芎;白扁豆Artemisia capillariesBupleurum chinenseDANG SHEN; GAN DI HUANG; GUA LOU; LU HUI; SHUANG BIAN GUA LOUPilose Asiabell; Adhesive Rehmannia Dried Root; Mongolian Snakegourd; Kulaso Aloe Dried Juice ;Rosthorn SnakegourdRadix BupleuriVirgate wormwood herb1002-84-2C15:0NSC 28486PentadecyclatePentadecyclic acidn-Pentadecanoic acidn-Pentadecylaten-Pentadecylic acid1.解表药(28-28)4.利水渗湿药(27-27);13.补虚药(60-62);7.止血药(25-26);8.活血化瘀药(33-33);13.补虚药(60-62)dampness-resolving medicinal;tonifying and replenishing medicinal;hemostatic medicinal;blood-activating and stasis-resolving medicinal;tonifying and replenishing medicinalexterior-releasing medicinal2.发散风热药(12-12)3.利水退黄药(5-5);2.补阳药(22-23);1.凉血止血药(8-9);1.活血止痛药(7-7);1.补气药(15-15)water-draining and anti-icteric medicinal;yang-tonifying medicinal;blood-cooling hemostatic medicinal;blood-activating analgesic medicinal;qi-tonifying medicinalwind-heat dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
1002-84-2
Herb
HBIN037486HBIN039143HBIN039148HBIN039150
Npass
NPC154185NPC154186
Tcmid
168182337932630326313286139193
Tcmsp
MOL001396
Sym Map
SMIT01725SMIT02496SMIT03829
Tcm Id
19711973
Pub Chem
13849
Tcmbank
TCMBANKIN042481TCMBANKIN050588TCMBANKIN052503TCMBANKIN061045
Itcmdb Generated
ITX-INGREDIENT-40F326719F9FITX-INGREDIENT-D05502A2ACCEITX-INGREDIENT-D2B9A3C99782
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.849
Jx
2.87923
Jy
2.92551
Bic
0.45236
Cic
2.23845
Phi
13.3959
Sic
0.45236
Log D
4.488
Sc 0
17
Sc 1
16
Sc 2
16
Type
Other ingredients
Alog P
5.936
Chi 0
12.7697
Chi 1
8.27005
Chi 2
6.0716
In Ch I
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
Mol Wt
242.4029999999999
Pmi X
12.395812.396612.3986
Cas Id
1002-84-2
Energy
0.11
Sc 3 C
1
Sc 3 P
14
Smiles
C(O[H])(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H]C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H]CCCCCCCCCCCCCCC(=O)O
Zagreb
64
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
3.63502
Chi V 0
11.5478
Chi V 1
7.48839
Chi V 2
5.03282
C Count
15
Kappa 1
17
Kappa 2
14.0625
Kappa 3
16
Mol Log P
5.162200000000004
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.482
Chi 3 Ch
0
Dipole X
11.6665
Dipole Y
0.029670.02990.02992
Dipole Z
-0.00013-0.000450.00003
Iac Mean
1.13309
In Ch Ikey
WQEPLUUGTLDZJY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
20.18459320.1845931520.185
Suppress
01
Tcm Name
党参;干地黄;栝楼;芦荟(库拉索芦荟);双边栝楼柴胡茵陈;沙菀子;白茅根;川芎;白扁豆
Admet Bbb
1.078
Chi V 3 C
0.06454
Chi V 3 P
3.24419
Es Sum D O
10.281
Es Sum T N
0
E Adj Equ
139.152
E Adj Mag
160
Hba Count
1
Hbd Count
0
Iac Total
53.2556
Jurs Rasa
0.795060.79538
Jurs Rncg
0.25582
Jurs Rncs
13.705313.7601
Jurs Rpcg
0.88513
Jurs Rpcs
8.55132
Jurs Rpsa
0.204610.20493
Jurs Sasa
519.558519.773
Jurs Tasa
413.251
Jurs Tpsa
106.307106.521
Num Atoms
17
Num Bonds
16
Num Rings
0
Shadow Xy
80.886780.888180.9282
Shadow Xz
63.720563.72563.7265
Shadow Yz
13.315613.316113.3168
Shadow Nu
6.482996.48326.48365
Tcm Name2
Artemisia capillariesBupleurum chinenseDANG SHEN; GAN DI HUANG; GUA LOU; LU HUI; SHUANG BIAN GUA LOU
V Adj Equ
145.108
V Adj Mag
160
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum chinense/pentadecanoic acid.mol2/TCM_database/2003_3d_all/6694.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia capillaries/structure/pentadecylic acid.mol2/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/沙菀子/structure/pentadecanoic acid.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/白茅根/structure/pentadecanoic acid.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/Pentadecanoic acid.mol2/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/白扁豆/Structure/3D/pentadecanoic acid.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
11.6666
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
8.474
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.63
Kappa 2 Am
13.694
Kappa 3 Am
15.63
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
0
Es Sum Dss C
-0.656
Es Sum S Ch3
2.254
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-440.821-441.035
Jurs Dpsa 3
53.911553.9826
Jurs Fnsa 1
0.924220.92425
Jurs Fnsa 2
-1.19856-1.1986
Jurs Fnsa 3
-0.09705-0.09715
Jurs Fpsa 1
0.075740.07577
Jurs Fpsa 2
0.022090.0221
Jurs Fpsa 3
0.00671
Jurs Pnsa 1
480.189480.404
Jurs Pnsa 2
-622.719-622.997
Jurs Pnsa 3
-50.4221-50.4932
Jurs Ppsa 1
39.3688
Jurs Ppsa 3
3.48942
Jurs Wnsa 1
249.486249.701
Jurs Wnsa 2
-323.539-323.817
Jurs Wnsa 3
-26.1972-26.2449
Jurs Wpsa 1
20.454420.4628
Jurs Wpsa 3
1.812951.8137
Num Pi Bonds
0
Tcm Name En
Pilose Asiabell; Adhesive Rehmannia Dried Root; Mongolian Snakegourd; Kulaso Aloe Dried Juice ;Rosthorn SnakegourdRadix BupleuriVirgate wormwood herb
Level1 Name
1.解表药(28-28)4.利水渗湿药(27-27);13.补虚药(60-62);7.止血药(25-26);8.活血化瘀药(33-33);13.补虚药(60-62)
Level2 Name
2.发散风热药(12-12)3.利水退黄药(5-5);2.补阳药(22-23);1.凉血止血药(8-9);1.活血止痛药(7-7);1.补气药(15-15)
Admet Psa 2 D
38.116
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
15.811
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
5.936
Admet Ext Ppb
2.52518
Drug Likeness
0.453
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
1
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
0
Organic Count
17
Rad Of Gyration
6.08729
Shadow Xyfrac
0.694020.69436
Shadow Xzfrac
0.84984
Shadow Yzfrac
0.74074
Strain Energy
1.57
Es Count Ss Ch2
13
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
242.225
Molecular Sasa
525.676
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
22.048422.0485
Shadow Ylength
5.285935.286055.28611
Shadow Zlength
3.400623.400863.40095
Level1 Name En
dampness-resolving medicinal;tonifying and replenishing medicinal;hemostatic medicinal;blood-activating and stasis-resolving medicinal;tonifying and replenishing medicinalexterior-releasing medicinal
Level2 Name En
water-draining and anti-icteric medicinal;yang-tonifying medicinal;blood-cooling hemostatic medicinal;blood-activating analgesic medicinal;qi-tonifying medicinalwind-heat dispersing
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCCCCC(=O)O
Molecular Savol
445.918
Molecule Weight
242.4242.45
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.83974
Admet Solubility
-4.362
Canonical Smiles
CCCCCCCCCCCCCCC(=O)O
Herb Alias Names
1002-84-2Pentadecylic acidn-Pentadecanoic acidPentadecyclic acidn-Pentadecylic acidNSC 28486C15:0Pentadecyclaten-Pentadecylate
Minimized Energy
-1.46
Molecular Volume
235.98
Molecular Weight
242.398242.4 g/mol
Molecule Formula
C15H30O2
Num Macro Chains
0
Molecular Formula
C15H30O2
Molecular Formula
C15H30O2
Num Rotatable Bonds
13
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1725.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
13
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.112
Admet Ext Hepatotoxic
-23.3587
Admet Unknown Alog P98
0
Molecular Surface Area
302.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.15
Admet Ext Ppb Applicability#Md
9.29684
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7074
Admet Ext Ppb Applicability#Mdpvalue
0.989089
Molecular Fractional Polar Surface Area
0.123
Admet Ext Hepatotoxic Applicability#Md
5.94777
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005481
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999988