Relationship Network
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Herb: 12Ingredient: 1Target: 10Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22731
- Core Entity Id
- 28450
- Source Entity Count
- 1
- Preferred Name
- Ricineic acid
- Name En
- Pubchem Id
- 5280644
- Smiles Canonical
- CCCCC/C=C/C/C=C/CCCCCCCC(=O)O
- Molecular Formula
- C18H32O2
- Molecular Weight
- 280.4520
- Inchikey
- JBYXPOFIGCOSSB-XBLVEGMJSA-N
- Inchi
- InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+
- Isomeric Smiles
- CCCCC/C=C/C/C=C/CCCCCCCC(=O)O
- Cas Id
- 28290-77-9
- Ob Score
- 41.7000
- Mol Logp
- 5.8845
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.3180
- Polar Surface Area
- 37.2900
- Molecular Volume
- 266.8500
- Alogp
- 6.4160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isolinoleic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isolinoleic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isolinoleic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isolinoleic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ricineic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ricineic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ricineic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ricineic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ricineic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trans-9,trans-12-linoleicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-9-Trans-12-Linoleic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-9-Trans-12-Linoleic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trans-9-trans-12-linoleic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
向日葵叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
向日葵籽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG RI KUI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG RI KUI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sunflower Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sunflower Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6Z,9Z)-octadeca-6,9-dienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(9E,11E)-octadeca-9,11-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9E,11E)-octadeca-9,11-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(9E,12E)-octadeca-9,12-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9E,12E)-octadeca-9,12-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
28290-77-9
Role
alias
Source
TCMBank
Preferred
No
Name
506-21-8
Role
alias
Source
HERB_v2
Preferred
No
Name
506-21-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
544-71-8
Role
alias
Source
HERB_v2
Preferred
No
Name
544-71-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,9-Linoleic acid
Role
alias
Source
TCMBank
Preferred
No
Name
6,9-Octadecadienoic acid, (Z,Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
6Z,9Z-octadecadienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
9,11-Octadecadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
9,11-Octadecadienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,12-Octadecadienoic acid, (9E,12E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,12-Octadecadienoic acid, (9E,12E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9E,11E-octadecadienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9E,11E-octadecadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
9E,12E-octadecadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
9E,12E-octadecadienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:75108
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:75108
Role
alias
Source
itcmdb_public
Preferred
No
Name
Conjugated linoleic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Conjugated linoleic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isolinoleic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isolinoleic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
LINOLELAIDIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
LINOLELAIDIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA01030332
Role
alias
Source
TCMBank
Preferred
No
Name
LU HUA SHENG
Role
alias
Source
TCMBank
Preferred
No
Name
Linelaidic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linelaidic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Linoelaidic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linoelaidic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Mangold's acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Mangold's acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nouracid DE 554
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nouracid DE 554
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadeca-6,9-dienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Ricineic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ricineic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans,trans-9,11-Octadecadienoicacid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans,trans-9,11-Octadecadienoicacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-9,trans-12-Linoleic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-9,trans-12-Linoleic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-9,trans-12-Octadecadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-9,trans-12-Octadecadienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9 , 12-Octadecadienoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
9,12--octadecadienoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9,12-Octadecadienoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(9Z,12E)-octadeca-9,12-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
18:2Delta9cis,12trans
Role
alias
Source
HERB_v2
Preferred
No
Name
2420-42-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2420-55-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,12-Octadecadienoicacid, (9Z,12E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9Z,12E-octadecadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
C18:2n-6,9
Role
alias
Source
HERB_v2
Preferred
No
Name
Linoleic acid, (9E,12Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-9, trans-12-octadecadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Delta12 linoleic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Isolinoleic AcidTrans-9,trans-12-linoleicacidTrans-9-Trans-12-Linoleic Acid向日葵叶向日葵籽XIANG RI KUI YEXIANG RI KUI ZISunflower LeafSunflower Seed(6Z,9Z)-octadeca-6,9-dienoic acid(9E,11E)-octadeca-9,11-dienoic acid(9E,12E)-octadeca-9,12-dienoic acid28290-77-9506-21-8544-71-86,9-Linoleic acid6,9-Octadecadienoic acid, (Z,Z)-6Z,9Z-octadecadienoic acid9,11-Octadecadienoic acid9,12-Octadecadienoic acid, (9E,12E)-9E,11E-octadecadienoic acid9E,12E-octadecadienoic acidCHEBI:75108Conjugated linoleic acidLINOLELAIDIC ACIDLMFA01030332LU HUA SHENGLinelaidic acidLinoelaidic acidMangold's acidNouracid DE 554Octadeca-6,9-dienoic acidtrans,trans-9,11-Octadecadienoicacidtrans-9,trans-12-Linoleic acidtrans-9,trans-12-Octadecadienoic acid9 , 12-Octadecadienoic Acid9,12--octadecadienoic acid9,12-Octadecadienoic acid川芎CHUAN XIONG(9Z,12E)-octadeca-9,12-dienoic acid18:2Delta9cis,12trans2420-42-02420-55-59,12-Octadecadienoicacid, (9Z,12E)-9Z,12E-octadecadienoic acidC18:2n-6,9Linoleic acid, (9E,12Z)-cis-9, trans-12-octadecadienoic acidtrans-Delta12 linoleic acid8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
1839-11-828290-77-9
Herb
HBIN030893HBIN030894HBIN042311HBIN046705HBIN046706HBIN013996
Npass
NPC223697NPC65174NPC95145NPC5326
Tcmid
1150012886313573144942866
Tcmsp
MOL001311MOL008790
Sym Map
SMIT03754SMIT10013SMIT16044SMIT19311SMIT22074
Pub Chem
52806445282457528279653124835282797
Tcmbank
TCMBANKIN002794TCMBANKIN042675TCMBANKIN056371TCMBANKIN060905TCMBANKIN007939
Etcm Ingredient
Ricineic acid9,12-Octadecadienoic acid
Itcmdb Generated
ITX-INGREDIENT-39CD131FE6ADITX-INGREDIENT-9B8F4944C697ITX-INGREDIENT-C2B0A65C90B3ITX-INGREDIENT-D577245CF47DITX-INGREDIENT-CAEE4108A294ITX-INGREDIENT-EF8875B61C02ITX-INGREDIENT-F8CEF1B4C2E0
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.83935
Jx
3.14355
Jy
3.18361
Bic
0.6367
Cic
1.48257
Phi
15.4459
Sic
0.65696
Log D
4.967
Sc 0
20
Sc 1
19
Sc 2
19
Type
Other ingredients
Alog P
6.416
Chi 0
14.8911
Chi 1
9.77005
Chi 2
7.13226
In Ch I
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9+
Mol Wt
280.4519999999999
Pmi X
12.9314
Cas Id
28290-77-9
Energy
-0.03
Sc 3 C
1
Sc 3 P
17
Smiles
C(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])=C([H])\C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=OCCCCCCC=CC=CCCCCCCCC(=O)OCCCCCCCCC=CCC=CCCCCC(=O)O
Zagreb
76
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
4.38502
Chi V 0
13.1501
Chi V 1
8.28805
Chi V 2
5.37447
C Count
18
Kappa 1
20
Kappa 2
17.0526
Kappa 3
19.0588
Mol Log P
5.8845000000000055.884500000000006
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
88.518
Chi 3 Ch
0
Dipole X
-14.1228
Dipole Y
-8.02423
Dipole Z
-0.00073
Iac Mean
1.14161
In Ch Ikey
JBYXPOFIGCOSSB-XBLVEGMJSA-NOYHQOLUKZRVURQ-AVQMFFATSA-N
Is Chiral
0
Ob Score
41.741.7003787941.70037941.90441.90443641.90443602
Suppress
0
Tcm Name
向日葵叶向日葵籽
Admet Bbb
1.226
Chi V 3 C
0.06454
Chi V 3 P
3.34127
Es Sum D O
10.318
Es Sum T N
0
E Adj Equ
175.251
E Adj Mag
199.421
Hba Count
1
Hbd Count
0
Iac Total
59.3642
Jurs Rasa
0.8211
Jurs Rncg
0.21985
Jurs Rncs
11.8725
Jurs Rpcg
0.88513
Jurs Rpcs
8.76511
Jurs Rpsa
0.17889
Jurs Sasa
599.18
Jurs Tasa
491.989
Jurs Tpsa
107.191
Num Atoms
20
Num Bonds
19
Num Rings
0
Shadow Xy
93.4612
Shadow Xz
74.6304
Shadow Yz
13.285
Shadow Nu
7.54387
Tcm Name2
XIANG RI KUI YEXIANG RI KUI ZI
V Adj Equ
181.177
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/4928.mol2/TCM_database/2007_3d_all/12892.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
16.2432
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
8.502
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.11
Kappa 2 Am
16.1652
Kappa 3 Am
18.1721
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
9.078
Es Sum Dss C
-0.671
Es Sum S Ch3
2.234
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-519.96
Jurs Dpsa 3
59.1143
Jurs Fnsa 1
0.93389
Jurs Fnsa 2
-1.40924
Jurs Fnsa 3
-0.09274
Jurs Fpsa 1
0.0661
Jurs Fpsa 2
0.01928
Jurs Fpsa 3
0.00592
Jurs Pnsa 1
559.57
Jurs Pnsa 2
-844.386
Jurs Pnsa 3
-55.5626
Jurs Ppsa 1
39.6103
Jurs Ppsa 3
3.55177
Jurs Wnsa 1
335.283
Jurs Wnsa 2
-505.939
Jurs Wnsa 3
-33.292
Jurs Wpsa 1
23.7337
Jurs Wpsa 3
2.12815
Num Pi Bonds
0
Tcm Name En
Sunflower Leaf Sunflower Seed
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
13.203
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
6.416
Admet Ext Ppb
3.23674
Drug Likeness
0.318
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
4
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
32
Num Ring Bonds
0
Organic Count
20
Rad Of Gyration
4.35068
Shadow Xyfrac
0.69078
Shadow Xzfrac
0.85529
Shadow Yzfrac
0.74074
Strain Energy
1.64
Es Count Ss Ch2
12
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
280.24
Molecular Sasa
587.094
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
25.6565
Shadow Ylength
5.27342
Shadow Zlength
3.40096
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCCCCC/C=C/C=C/CCCCCCCC(=O)O
Molecular Savol
502.881
Molecule Weight
280.5
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.30786
Admet Solubility
-4.703
Canonical Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCCC=CC=CCCCCCCCC(=O)O
Herb Alias Names
544-71-89,11-Octadecadienoic acidConjugated linoleic acidRicineic acid9E,11E-octadecadienoic acid(9E,11E)-octadeca-9,11-dienoic acidNouracid DE 554Mangold's acidtrans,trans-9,11-Octadecadienoicacid
Minimized Energy
-1.67
Molecular Weight
280.240
Molecular Volume
266.85
Molecular Weight
280.445280.45
Num Macro Chains
0
Molecular Formula
C18H32O2
Molecular Formula
C18H32O2
Molecular Formula
C18H32O2
Num Rotatable Bonds
14
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
14
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.292
Admet Ext Hepatotoxic
-29.1602
Admet Unknown Alog P98
0
Molecular Surface Area
346.72
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
0.134
Admet Ext Ppb Applicability#Md
9.77019
Fda Maximum Daily Dose (Fdamdd)
0.808
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.0354
Admet Ext Ppb Applicability#Mdpvalue
0.948059
Molecular Fractional Polar Surface Area
0.107
Admet Ext Hepatotoxic Applicability#Md
7.11461
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00028
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99285
Quantitative Estimate Of Drug Likeness（Qed）
0.318