Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26299
- Core Entity Id
- 32422
- Source Entity Count
- 1
- Preferred Name
- Methyl linoleate
- Name En
- Pubchem Id
- 5284421
- Smiles Canonical
- CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC
- Molecular Formula
- C19H32O2
- Molecular Weight
- 292.4630
- Inchikey
- DVWSXZIHSUZZKJ-YSTUJMKBSA-N
- Inchi
- InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-
- Isomeric Smiles
- CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC
- Cas Id
- 7361-80-0
- Ob Score
- 41.9340
- Mol Logp
- 5.7489
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.2240
- Polar Surface Area
- 26.3000
- Molecular Volume
- 274.3900
- Alogp
- 6.1970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Linolelaidate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Linolenic Acid Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linolenic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linolenic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl Linoleate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl Linolelaidate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl Linolenate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl Octadecadienoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl linoleate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl linoleate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl linoleate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl linolelaidate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl linolelaidate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl linolelaidate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl linolenate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl linolenate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl octadecadienoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl octadecadienoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyl linoleate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
methyl linolenate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
川芎;金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
昆布
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白扁豆;川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG; JIN YIN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
KUN BU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chuanxiong (WaIIich Ligusticum); Japanese Honeysuckle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Dolichos lablab;CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Kelp Thallus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(9E,12E)-Methyl octadeca-9,12-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(9E,12E)-Methyl octadeca-9,12-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9E,12E)-octadeca-9,12-dienoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
11068-03-4
Role
alias
Source
TCMBank
Preferred
No
Name
112-63-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
112-63-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2462-85-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2462-85-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2462-85-3
Role
alias
Source
TCMBank
Preferred
No
Name
2566-97-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2566-97-4
Role
alias
Source
TCMBank
Preferred
No
Name
2566-97-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
301-00-8
Role
alias
Source
HERB_v2
Preferred
No
Name
301-00-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
62155_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
9,12,15-Octadecatrienoic acid, methyl ester, (Z,Z,Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,12,15-Octadecatrienoic acid, methyl ester, (Z,Z,Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,12-OCTADECADIENOIC ACID (Z,Z)-, METHYL ESTER, HYDROPEROXIDE
Role
alias
Source
TCMBank
Preferred
No
Name
9,12-Octadecadienoic acid (9Z,12Z)-, methyl ester, hydroperoxide
Role
alias
Source
TCMBank
Preferred
No
Name
9,12-Octadecadienoic acid, methyl ester, (E,E)-
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-36451
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 219-560-4
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 219-901-7
Role
alias
Source
TCMBank
Preferred
No
Name
L2251_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Linoelaidic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linoelaidic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Linoleic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Linoleic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linolelaidic acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Linolelaidic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Linolelaidic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linolenic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Linolenic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL LINOLEATE
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL LINOLEATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL LINOLENATE
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL LINOLENATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (9E,12E)-9,12-octadecadienoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (9E,12E)-octadeca-9,12-dienoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (9E,12E)-octadeca-9,12-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (9E,12E)-octadeca-9,12-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 9-cis,12-cis-octadecadienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 9-cis,12-cis-octadecadienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl all-cis-9,12,15-octadecatrienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl all-cis-9,12,15-octadecatrienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl alpha-linolenate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl alpha-linolenate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl cis,cis-9,12-octadecadienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl cis,cis-9,12-octadecadienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl lineoleate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl lineoleate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl linoleate hydroperoxide
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl linoleate, native
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl linoleate, native
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl octadeca-9,12-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl octadeca-9,12-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl octadeca-9,12-dienoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl octadecadienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl octadecadienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl trans,trans-9,12-octadecadienoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl trans,trans-9,12-octadecadienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl trans,trans-9,12-octadecadienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyllinolelaidate
Role
alias
Source
TCMBank
Preferred
No
Name
[Z,Z]9,12-Octadecadienoic acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Linolenic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Linolenic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (9Z,12Z)-octadeca-9,12-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (9Z,12Z)-octadeca-9,12-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
octadeca-9,12-dienoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Methyl 9, 12-Octadecadienoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl 9,12-octadecadienoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl 9, 12-octadecadienoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(9Z,12Z)-Methyl octadeca-9,12-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
68605-14-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,12-Octadecadienoic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
9,12-octadecadienoic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80859199
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYLLINOLEATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (9Z,12Z)-9,12-octadecadienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
WTTJVINHCBCLGX-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Linoleic Acid Methyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(9Z,12E)-Octadeca-9,12-Dienoic Acid Methyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(9Z,12E)-octadeca-9,12-dienoic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(9z,12e)-octadeca-9,12-dienoic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
20221-26-5
Role
alias
Source
HERB_v2
Preferred
No
Name
20221-27-6
Role
alias
Source
HERB_v2
Preferred
No
Name
9,12-Octadecadienoic acid, methyl ester, (9Z,12E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 243-607-8
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (9E,12Z)-9,12-octadecadienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (9Z,12E)-octadeca-9,12-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 9,12-octadecadienoate, (9Z,12E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 9,12-octadecadienoate, cis,trans-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl cis, trans-9,12-octadecadienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl octadeca-cis-9-trans-12-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
XDG72XSU9R
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methyl LinolelaidateLinolenic Acid Methyl EsterMethyl LinolenateMethyl Octadecadienoate川芎;金银花昆布白扁豆;川芎CHUAN XIONG; JIN YIN HUAKUN BUChuanxiong (WaIIich Ligusticum); Japanese HoneysuckleDolichos lablab;CHUAN XIONGKelp Thallus(9E,12E)-Methyl octadeca-9,12-dienoate(9E,12E)-octadeca-9,12-dienoic acid methyl ester11068-03-4112-63-02462-85-32566-97-4301-00-862155_FLUKA9,12,15-Octadecatrienoic acid, methyl ester, (Z,Z,Z)-9,12-OCTADECADIENOIC ACID (Z,Z)-, METHYL ESTER, HYDROPEROXIDE9,12-Octadecadienoic acid (9Z,12Z)-, methyl ester, hydroperoxide9,12-Octadecadienoic acid, methyl ester, (E,E)-AI3-36451EINECS 219-560-4EINECS 219-901-7L2251_SIGMALinoelaidic acid methyl esterLinoleic acid methyl esterLinolelaidic acid, methyl esterLinolenic acid, methyl esterMethyl (9E,12E)-9,12-octadecadienoateMethyl (9E,12E)-octadeca-9,12-dienoateMethyl 9-cis,12-cis-octadecadienoateMethyl all-cis-9,12,15-octadecatrienoateMethyl alpha-linolenateMethyl cis,cis-9,12-octadecadienoateMethyl lineoleateMethyl linoleate hydroperoxideMethyl linoleate, nativeMethyl octadeca-9,12-dienoateMethyl trans,trans-9,12-octadecadienoateMethyllinolelaidate[Z,Z]9,12-Octadecadienoic acid, methyl esteralpha-Linolenic acid methyl estermethyl (9Z,12Z)-octadeca-9,12-dienoatemethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoateoctadeca-9,12-dienoic acid methyl ester13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinalMethyl 9, 12-OctadecadienoateMethyl 9,12-octadecadienoate(9Z,12Z)-Methyl octadeca-9,12-dienoate68605-14-19,12-Octadecadienoic acid, methyl ester9,12-octadecadienoic acid methyl esterDTXSID80859199METHYLLINOLEATEMethyl (9Z,12Z)-9,12-octadecadienoateWTTJVINHCBCLGX-UHFFFAOYSA-N(9Z,12E)-Octadeca-9,12-Dienoic Acid Methyl Ester20221-26-520221-27-69,12-Octadecadienoic acid, methyl ester, (9Z,12E)-EINECS 243-607-8Methyl (9E,12Z)-9,12-octadecadienoateMethyl (9Z,12E)-octadeca-9,12-dienoateMethyl 9,12-octadecadienoate, (9Z,12E)-Methyl 9,12-octadecadienoate, cis,trans-Methyl cis, trans-9,12-octadecadienoateMethyl octadeca-cis-9-trans-12-dienoateXDG72XSU9R
Cross References
Trusted external identifiers retained for this final record.
Cas
112-63-02566-97-4301-00-87361-80-020221-27-6
Herb
HBIN013987HBIN033341HBIN035296HBIN035297HBIN035298HBIN035336HBIN035066HBIN014003HBIN033334HBIN014197
Npass
NPC139545NPC185290NPC186266NPC39633NPC58478NPC167385
Tcmid
14546145472333623543240792475133228376723835439196400524005324783
Tcmsp
MOL001398MOL001641MOL001889MOL011081MOL007472
Sym Map
SMIT01510SMIT01708SMIT02277SMIT02509SMIT02510SMIT02512SMIT02513SMIT02526SMIT03831SMIT04024SMIT04237SMIT12033SMIT18696SMIT25070SMIT08904
Tcm Id
23339271427192720
Pub Chem
5284421531970653627935367462931682036149093
Tcmbank
TCMBANKIN012267TCMBANKIN035943TCMBANKIN050328TCMBANKIN051751TCMBANKIN056614TCMBANKIN060705TCMBANKIN011908TCMBANKIN060880TCMBANKIN000984
Etcm Ingredient
Methyl linoleate
Itcmdb Generated
ITX-INGREDIENT-1BC136E6377DITX-INGREDIENT-1DF465D2B9F3ITX-INGREDIENT-2F657E2C890EITX-INGREDIENT-3E5BB7FD5B2FITX-INGREDIENT-72676B573F6FITX-INGREDIENT-8E3CAB1D02F6ITX-INGREDIENT-957BEE91FB4CITX-INGREDIENT-CD0FD974C4B0ITX-INGREDIENT-F5FF41C7A077
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.796612.88512.91044
Jx
3.137793.153013.20665
Jy
3.197733.213143.26734
Bic
0.618230.634770.63779
Cic
1.481871.507211.5957
Phi
15.977416.435
Sic
0.63670.656850.66262
Log D
6.1976.641
Sc 0
21
Sc 1
20
Sc 2
20
Type
Other ingredients
Alog P
6.1976.641
Chi 0
15.5982
Chi 1
10.3081
Chi 2
7.25184
In Ch I
InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7+,11-10+InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-
Mol Wt
292.463294.4789999999999
Pmi X
13.1165236.291293.385
Cas Id
7361-80-0
Energy
-0.1900.27
Sc 3 C
1
Sc 3 P
19
Smiles
C(OC([H])([H])[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])=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]C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H]C([H])([H])([H])C([H])([H])\C([H])=C([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])C([H])([H])C([H])([H])C(OC([H])([H])[H])=OCCC=CCC=CCC=CCCCCCCCC(=O)OCCCCCCC=CCC=CCCCCCCCC(=O)OC
Zagreb
80
37 Flag
37
Chi 3 C
0.28867
Chi 3 P
4.9974
Chi V 0
13.851714.1112
Chi V 1
8.326648.67681
Chi V 2
5.176445.544965.55686
C Count
19
Kappa 1
21
Kappa 2
18.05
Kappa 3
17.9501
Mol Log P
5.7489000000000055.972900000000005
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
93.28794.404
Chi 3 Ch
0
Dipole X
-10.6526-15.612617.0349
Dipole Y
-11.8532-3.090269.61506
Dipole Z
-0.00034-0.000730.00014
Iac Mean
1.132551.14847
In Ch Ikey
DVWSXZIHSUZZKJ-YSTUJMKBSA-NWTTJVINHCBCLGX-NQLNTKRDSA-NWTTJVINHCBCLGX-ZDVGBALWSA-N
Is Chiral
0
Ob Score
41.93441.93435841.9343581446.15346.1530068146.153007
Suppress
01
Tcm Name
川芎;金银花昆布白扁豆;川芎莱服子 Raphanus sativus
Admet Bbb
1.3461.484
Chi V 3 C
0.05892
Chi V 3 P
3.259393.537043.5592
Es Sum D O
10.90510.90810.909
Es Sum T N
0
E Adj Equ
187.598
E Adj Mag
212.877
Hba Count
2
Hbd Count
0
Iac Total
60.869162.2904
Jurs Rasa
0.890670.891150.89424
Jurs Rncg
0.209750.213330.21341
Jurs Rncs
4.9855.074595.07919
Jurs Rpcg
0.76743
Jurs Rpcs
6.67286.858167.04352
Jurs Rpsa
0.105750.108840.10932
Jurs Sasa
608.78611.975621.476
Jurs Tasa
542.226545.366555.752
Jurs Tpsa
65.723966.553966.6083
Num Atoms
21
Num Bonds
20
Num Rings
0
Shadow Xy
98.394398.595599.7353
Shadow Xz
54.883856.111778.6856
Shadow Yz
13.027831.815834.4292
Shadow Nu
5.617435.735117.91734
Tcm Name2
CHUAN XIONG; JIN YIN HUAKUN BU
V Adj Equ
193.516
V Adj Mag
212.877
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/白扁豆/Structure/3D/methyl linoleate.mol2/TCM_database/2003_3d_all/5743.mol2/TCM_database/2007_3d_all/14555.mol2/TCM_database/6.消食药(8-8)/莱服子 Raphanus sativus/3D/methyl linolenate.mol2
Reference
26606
Chi V 3 Ch
0
Dipole Mag
15.915515.936619.5611
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
0
Es Sum Ss O
4.6124.6154.616
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.8520.11
Kappa 2 Am
16.90317.1623
Kappa 3 Am
16.797117.0578
Num Hdonors
0
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
13.3799.1519.238
Es Sum Dss C
-0.082-0.083-0.087
Es Sum S Ch3
3.6053.6853.695
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-400.585-404.262-414.729
Jurs Dpsa 3
48.727649.985251.0751
Jurs Fnsa 1
0.8290.830290.83366
Jurs Fnsa 2
-1.24243-1.24794-1.26218
Jurs Fnsa 3
-0.06834-0.07133-0.07365
Jurs Fpsa 1
0.166330.16970.17099
Jurs Fpsa 2
0.056460.05760.05804
Jurs Fpsa 3
0.010060.010250.01035
Jurs Pnsa 1
504.682508.118518.103
Jurs Pnsa 2
-760.333-768.386-775.561
Jurs Pnsa 3
-42.4695-43.6477-44.8334
Jurs Ppsa 1
103.373103.856104.098
Jurs Ppsa 3
6.241686.25816.33753
Jurs Wnsa 1
307.241310.955321.988
Jurs Wnsa 2
-465.304-467.778-481.992
Jurs Wnsa 3
-26.3938-26.7113-27.2937
Jurs Wpsa 1
63.372763.557464.2439
Jurs Wpsa 3
3.799813.87843.88925
Num Pi Bonds
0
Tcm Name En
Chuanxiong (WaIIich Ligusticum); Japanese Honeysuckle Dolichos lablab;CHUAN XIONGKelp Thallus Raphanus sativus
Level1 Name
13.补虚药(60-62)6.消食药(8-8)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
26.23
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
10.75113.79713.878
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
0
Admet Alog P98
6.1976.641
Admet Ext Ppb
-0.1315840.3608170.968245
Drug Likeness
0.2240.245
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
46
Es Count Dss C
1
Es Count S Ch3
2
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
3234
Num Ring Bonds
0
Organic Count
21
Rad Of Gyration
4.195274.736695.83638
Shadow Xyfrac
0.416390.455950.69876
Shadow Xzfrac
0.84490.84580.85925
Shadow Yzfrac
0.732510.824370.82651
Strain Energy
2.012.122.15
Es Count Ss Ch2
1012
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
292.24294.256
Molecular Sasa
607.184613.645
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.102319.505726.9262
Shadow Ylength
11.3212.27965.22953
Shadow Zlength
3.400543.400913.4011
Level1 Name En
digestant medicinaltonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
0
Isomeric Smiles
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC
Molecular Savol
522.281524.567
Molecule Weight
292.46292.51294.476294.476|294.53294.53
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.029757-0.1146910.271668
Admet Solubility
-5.043-5.336
Canonical Smiles
CCC=CCC=CCC=CCCCCCCCC(=O)OCCCCCCC=CCC=CCCCCCCCC(=O)OC
Herb Alias Names
METHYL LINOLENATE301-00-8Methyl alpha-linolenateLinolenic acid, methyl estermethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoateMethyl all-cis-9,12,15-octadecatrienoatealpha-Linolenic acid methyl esterMethyl .alpha.-linolenate9,12,15-Octadecatrienoic acid, methyl ester, (Z,Z,Z)-
Minimized Energy
-1.88-2.12-2.2
Molecular Weight
294.260
Molecular Volume
274.39281.6286.4
Molecular Weight
292.456294.47294.472
Molecule Formula
C19H32O2|C19H34O2C19H34O2
Num Macro Chains
0
Molecular Formula
C19H34O2
Molecular Formula
C19H32O2C19H34O2
Molecular Formula
C19H32O2C19H34O2
Num Rotatable Bonds
1314
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1510.02277.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1415
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.528-7.698-7.712
Admet Ext Hepatotoxic
-19.7048-26.9205-30.3666
Admet Unknown Alog P98
0
Molecular Surface Area
366.79370.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
26.3
Admet Ext Cyp2 D6#Prediction
01
Molecular Fractional Polar Sasa
0.080.081
Admet Ext Ppb Applicability#Md
10.087910.7139
Fda Maximum Daily Dose (Fdamdd)
0.349
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.973814.5687
Admet Ext Ppb Applicability#Mdpvalue
0.634580.882542
Molecular Fractional Polar Surface Area
0.070.071
Admet Ext Hepatotoxic Applicability#Md
9.503259.56705
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000062.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.207160.230295
Quantitative Estimate Of Drug Likeness（Qed）
0.224