Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 15Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8887
- Core Entity Id
- 13046
- Source Entity Count
- 1
- Preferred Name
- 8-hydroxyhexadecanoic acid
- Name En
- Pubchem Id
- 15569773
- Smiles Canonical
- CCCCCCCC[C@@H](O)CCCCCCC(=O)O
- Molecular Formula
- C16H32O3
- Molecular Weight
- 272.4290
- Inchikey
- KMEKMXBMYZGGDT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H32O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
- Isomeric Smiles
- CCCCCCCCC(CCCCCCC(=O)O)O
- Cas Id
- 2777-50-6
- Ob Score
- Mol Logp
- 4.5231
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.4570
- Polar Surface Area
- 57.5300
- Molecular Volume
- 269.2500
- Alogp
- 5.1560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-8-hydroxyhexadecanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-8-hydroxyhexadecanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-hydroxyhexadecanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-hydroxyhexadecanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
海金沙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lygodium japonicum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8-Hydroxyhexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxyhexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxypalmitate
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxypalmitate
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxypalmitic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxypalmitic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
83921-07-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
83921-07-7
Role
alias
Source
HERB_v2
Preferred
No
Name
C4D5BEH6FP
Role
alias
Source
HERB_v2
Preferred
No
Name
C4D5BEH6FP
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:230116
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:230116
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecanoic acid, 8-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic acid, 8-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL708340
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL708340
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-C4D5BEH6FP
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-C4D5BEH6FP
Role
alias
Source
itcmdb_public
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.利水通淋药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and strangury-relieving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
鸦胆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Brucea javanica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-8-hydroxyhexadecanoic acid海金沙Lygodium japonicum8-Hydroxyhexadecanoate8-Hydroxypalmitate8-hydroxypalmitic acid83921-07-7C4D5BEH6FPCHEBI:230116Hexadecanoic acid, 8-hydroxy-SCHEMBL708340UNII-C4D5BEH6FP4.利水渗湿药(27-27)dampness-resolving medicinal2.利水通淋药(11-11)water-draining and strangury-relieving medicinal鸦胆子Brucea javanica2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
2777-50-6
Herb
HBIN013779
Npass
NPC325266
Tcm Id
7348
Pub Chem
15569773
Tcmbank
TCMBANKIN035374TCMBANKIN046639
Etcm Ingredient
(+)-8-hydroxyhexadecanoic acid
Itcmdb Generated
ITX-INGREDIENT-005700EEE7F0ITX-INGREDIENT-DB2330D958C0
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.64112
Jx
3.10608
Jy
3.18192
Bic
0.62174
Cic
1.6068
Phi
13.7065
Sic
0.62174
Log D
3.707
Sc 0
19
Sc 1
18
Sc 2
19
Alog P
5.156
Chi 0
14.3471
Chi 1
9.1639
Chi 2
7.04702
In Ch I
InChI=1S/C16H32O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
Mol Wt
272.4289999999999
Pmi X
19.941
Cas Id
2777-50-6
Energy
0.19
Sc 3 C
2
Sc 3 P
17
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])(O[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]
Zagreb
74
37 Flag
37
Chi 3 C
0.69692
Chi 3 P
4.27887
Chi V 0
12.5724
Chi V 1
8.06308
Chi V 2
5.55689
C Count
16
Kappa 1
19
Kappa 2
14.41
Kappa 3
15.9446
Mol Log P
4.523100000000004
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
78.752
Chi 3 Ch
0
Dipole X
13.2036
Dipole Y
0.83135
Dipole Z
0.68891
Iac Mean
1.18703
In Ch Ikey
KMEKMXBMYZGGDT-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
海金沙
Admet Bbb
0.507
Chi V 3 C
0.19364
Chi V 3 P
3.56889
Es Sum D O
10.312
Es Sum T N
0
E Adj Equ
168.967
E Adj Mag
199.421
Hba Count
1
Hbd Count
1
Iac Total
60.5388
Jurs Rasa
0.74192
Jurs Rncg
0.24084
Jurs Rncs
9.23829
Jurs Rpcg
0.74684
Jurs Rpcs
7.57611
Jurs Rpsa
0.25807
Jurs Sasa
559.93
Jurs Tasa
415.425
Jurs Tpsa
144.505
Num Atoms
19
Num Bonds
18
Num Rings
0
Shadow Xy
87.6878
Shadow Xz
72.1941
Shadow Yz
16.499
Shadow Nu
5.60415
V Adj Equ
168.99
V Adj Mag
186.117
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/海金沙/structure/(+)-8-hydroxyhexadecanoic acid.mol2
Chi V 3 Ch
0
Dipole Mag
13.2476
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
18.295
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.59
Kappa 2 Am
14.0088
Kappa 3 Am
15.5334
Num Hdonors
2
Num Chains
3
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
-0.706
Es Sum S Ch3
2.222
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-457.523
Jurs Dpsa 3
67.6472
Jurs Fnsa 1
0.90855
Jurs Fnsa 2
-1.48298
Jurs Fnsa 3
-0.11325
Jurs Fpsa 1
0.09144
Jurs Fpsa 2
0.03161
Jurs Fpsa 3
0.00756
Jurs Pnsa 1
508.727
Jurs Pnsa 2
-830.361
Jurs Pnsa 3
-63.4101
Jurs Ppsa 1
51.2036
Jurs Ppsa 3
4.23708
Jurs Wnsa 1
284.852
Jurs Wnsa 2
-464.944
Jurs Wnsa 3
-35.5053
Jurs Wpsa 1
28.6704
Jurs Wpsa 3
2.37247
Num Pi Bonds
0
Tcm Name En
Lygodium japonicum
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(11-11)
Admet Psa 2 D
58.931
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
13.522
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.148
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
5.156
Admet Ext Ppb
2.32917
Drug Likeness
0.457
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
2
Num Fragments
1
Num Hydrogens
32
Num Ring Bonds
0
Organic Count
19
Rad Of Gyration
6.46922
Shadow Xyfrac
0.63675
Shadow Xzfrac
0.7444
Shadow Yzfrac
0.67142
Strain Energy
2.05
Es Count Ss Ch2
13
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
272.235
Molecular Sasa
555.683
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.3132
Shadow Ylength
5.90699
Shadow Zlength
4.15998
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCC(CCCCCCC(=O)O)O
Molecular Savol
471.699
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.31613
Admet Solubility
-3.261
Canonical Smiles
CCCCCCCCC(CCCCCCC(=O)O)O
Herb Alias Names
Hexadecanoic acid, 8-hydroxy-83921-07-7C4D5BEH6FP8-hydroxypalmitic acidUNII-C4D5BEH6FP8-Hydroxypalmitate8-HydroxyhexadecanoateSCHEMBL708340CHEBI:230116
Minimized Energy
-1.86
Molecular Weight
272.240
Molecular Volume
269.25
Molecular Weight
272.423
Num Macro Chains
0
Molecular Formula
C16H32O3
Molecular Formula
C16H32O3
Molecular Formula
C16H32O3
Num Rotatable Bonds
14
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
14
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.45
Admet Ext Hepatotoxic
-18.006
Admet Unknown Alog P98
0
Molecular Surface Area
330.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.206
Admet Ext Ppb Applicability#Md
10.0895
Fda Maximum Daily Dose (Fdamdd)
0.565
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.851
Admet Ext Ppb Applicability#Mdpvalue
0.882108
Molecular Fractional Polar Surface Area
0.173
Admet Ext Hepatotoxic Applicability#Md
7.11847
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000433
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.992738
Quantitative Estimate Of Drug Likeness（Qed）
0.457