Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 2Herb: 12Ingredient: 1Reference: 2Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24281
- Core Entity Id
- 30175
- Source Entity Count
- 1
- Preferred Name
- Lauric
- Name En
- Pubchem Id
- 3893
- Smiles Canonical
- CCCCCCCCCCCC(=O)O
- Molecular Formula
- C12H23O2-
- Molecular Weight
- 199.3140
- Inchikey
- POULHZVOKOAJMA-UHFFFAOYSA-M
- Inchi
- InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
- Isomeric Smiles
- CCCCCCCCCCCC(=O)O
- Cas Id
- 143-07-7
- Ob Score
- 23.5879
- Mol Logp
- 2.6572
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.5070
- Polar Surface Area
- 37.2900
- Molecular Volume
- 191.7300
- Alogp
- 4.5680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dodecanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dodecanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lauric
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dodecanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dodecanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dodecanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dodecanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dodecanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dodecanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lauric
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lauric
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lauric
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lauric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lauric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lauric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lauric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lauric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dodecanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dodecanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
醋柳果;槟榔;党参;斑纹芦荟;干地黄;油棕;鸡冠子;双边栝楼;巴豆;椰子瓤;茯苓;红花;印缅榆;栝楼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Bupleurum scorzonerifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CU LIU GUO;BING LANG;DANG SHEN;BAN WEN LU HUI;GAN DI HUANG;YOU ZONG;JI GUAN ZI;SHUANG BIAN GUA LOU;BA DOU;YE ZI RANG;FU LING;HONG HUA;YIN MIAN YU;GUA LOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Seabuckthorn Fruit;BetenutpaIm;Pilose Asiabell;Chinese AIoe Dried juice;Adhesive Rehmannia Dried Root;Oilpalm;Common Cockscomb Seed;Rosthorn Snakegourd;Purging Croton ;Coconut Albumen;Indian Bread;Safflower;Vellayim;Mongolian Snakegourd
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Undecanecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Undecanecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-Undecanecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-undecanecarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-undecanecarboxylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-undecanecarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
143-07-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
143-07-7
Role
alias
Source
TCMBank
Preferred
No
Name
143-07-7
Role
alias
Source
HERB_v2
Preferred
No
Name
203714-07-2
Role
alias
Source
TCMBank
Preferred
No
Name
2qhd
Role
alias
Source
SymMap_v2
Preferred
No
Name
3ueu
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-02-00-01082 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
61609_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
7632-48-6
Role
alias
Source
TCMBank
Preferred
No
Name
8000-62-2
Role
alias
Source
TCMBank
Preferred
No
Name
8045-27-0
Role
alias
Source
TCMBank
Preferred
No
Name
A808010
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1N5Q5B
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-00112
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-049202
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS022105929
Role
alias
Source
SymMap_v2
Preferred
No
Name
Aliphat No. 4
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM23434
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRN 1099477
Role
alias
Source
TCMBank
Preferred
No
Name
C-1297
Role
alias
Source
TCMBank
Preferred
No
Name
C02679
Role
alias
Source
TCMBank
Preferred
No
Name
C12 fatty acid
Role
alias
Source
TCMBank
Preferred
No
Name
C12 fatty acid anion
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCRIS 669
Role
alias
Source
TCMBank
Preferred
No
Name
CH3-[CH2]10-COO(-)
Role
alias
Source
SymMap_v2
Preferred
No
Name
CH3-[CH2]10-COOH
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18262
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:30805
Role
alias
Source
TCMBank
Preferred
No
Name
Coconut oil fatty acids
Role
alias
Source
TCMBank
Preferred
No
Name
DAO
Role
alias
Source
TCMBank
Preferred
No
Name
DODECANOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
DODECANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
DODECANOIC ACID (LAURIC ACID)
Role
alias
Source
TCMBank
Preferred
No
Name
Dodecanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Dodecanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Dodecoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Dodecoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecylcarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
Dodecylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Dodecylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Duodecylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Duodecylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Duodecylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 205-582-1
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2614
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 6814
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrofol acid 1255
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrofol acid 1295
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14
Role
alias
Source
TCMBank
Preferred
No
Name
L-ALFA-LYSOPHOSPHATIDYLCHOLINE, LAUROYL
Role
alias
Source
TCMBank
Preferred
No
Name
L4250_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
L556_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
LAP
Role
alias
Source
TCMBank
Preferred
No
Name
LAU
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01010012
Role
alias
Source
TCMBank
Preferred
No
Name
Lauric acid (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Lauric acid, pure
Role
alias
Source
TCMBank
Preferred
No
Name
Laurinsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Laurostearic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Laurostearic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Laurostearic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00090919-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090919-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_009480
Role
alias
Source
TCMBank
Preferred
No
Name
NSC5026
Role
alias
Source
TCMBank
Preferred
No
Name
Neo-Fat 12
Role
alias
Source
TCMBank
Preferred
No
Name
Neo-Fat 12-43
Role
alias
Source
TCMBank
Preferred
No
Name
Ninol AA62 extra
Role
alias
Source
TCMBank
Preferred
No
Name
POULHZVOKOAJMA-UHFFFAOYSA-M
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST023796
Role
alias
Source
TCMBank
Preferred
No
Name
STL280440
Role
alias
Source
SymMap_v2
Preferred
No
Name
Univol U-314
Role
alias
Source
TCMBank
Preferred
No
Name
Vulvic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vulvic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Vulvic acid
Role
alias
Source
TCMBank
Preferred
No
Name
W261408_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W261416_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QV11
Role
alias
Source
TCMBank
Preferred
No
Name
Wecoline 1295
Role
alias
Source
TCMBank
Preferred
No
Name
[2-((1-OXODODECANOXY-(2-HYDROXY-3-PROPANYL))-PHOSPHONATE-OXY)-ETHYL]-TRIMETHYLAMMONIUM
Role
alias
Source
TCMBank
Preferred
No
Name
dodecanoate, 3
Role
alias
Source
SymMap_v2
Preferred
No
Name
dodecoate
Role
alias
Source
HERB_v2
Preferred
No
Name
dodecoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
dodecoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
dodecylate
Role
alias
Source
HERB_v2
Preferred
No
Name
dodecylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
dodecylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
duodecyclate
Role
alias
Source
HERB_v2
Preferred
No
Name
duodecyclate
Role
alias
Source
SymMap_v2
Preferred
No
Name
duodecyclate
Role
alias
Source
itcmdb_public
Preferred
No
Name
duodecylate
Role
alias
Source
HERB_v2
Preferred
No
Name
duodecylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
duodecylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
laurate
Role
alias
Source
HERB_v2
Preferred
No
Name
laurate
Role
alias
Source
SymMap_v2
Preferred
No
Name
laurate
Role
alias
Source
itcmdb_public
Preferred
No
Name
lauric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
lauric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
lauric acid
Role
alias
Source
TCMBank
Preferred
No
Name
laurostearate
Role
alias
Source
SymMap_v2
Preferred
No
Name
laurostearate
Role
alias
Source
HERB_v2
Preferred
No
Name
laurostearate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Dodecanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Dodecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Dodecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Dodecanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
n-Dodecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Dodecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
tin II 2-ethylhexanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
undecane-1-carboxylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
vulvate
Role
alias
Source
SymMap_v2
Preferred
No
Name
vulvate
Role
alias
Source
HERB_v2
Preferred
No
Name
vulvate
Role
alias
Source
itcmdb_public
Preferred
No
Name
exterior-releasing medicinal; heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12); 3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing; heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
DodecanoateDodecanoic AcidLauric Acid醋柳果;槟榔;党参;斑纹芦荟;干地黄;油棕;鸡冠子;双边栝楼;巴豆;椰子瓤;茯苓;红花;印缅榆;栝楼Bupleurum scorzonerifoliumCU LIU GUO;BING LANG;DANG SHEN;BAN WEN LU HUI;GAN DI HUANG;YOU ZONG;JI GUAN ZI;SHUANG BIAN GUA LOU;BA DOU;YE ZI RANG;FU LING;HONG HUA;YIN MIAN YU;GUA LOUSeabuckthorn Fruit;BetenutpaIm;Pilose Asiabell;Chinese AIoe Dried juice;Adhesive Rehmannia Dried Root;Oilpalm;Common Cockscomb Seed;Rosthorn Snakegourd;Purging Croton ;Coconut Albumen;Indian Bread;Safflower;Vellayim;Mongolian Snakegourd1-Undecanecarboxylic acid1-undecanecarboxylate143-07-7203714-07-22qhd3ueu4-02-00-01082 (Beilstein Handbook Reference)61609_FLUKA7632-48-68000-62-28045-27-0A808010AC1N5Q5BAI3-00112AIDS-049202AKOS022105929Aliphat No. 4BDBM23434BRN 1099477C-1297C02679C12 fatty acidC12 fatty acid anionCCRIS 669CH3-[CH2]10-COO(-)CH3-[CH2]10-COOHCHEBI:18262CHEBI:30805Coconut oil fatty acidsDAODODECANOIC ACID (LAURIC ACID)Dodecoic acidDodecylcarboxylateDodecylic acidDuodecylic acidEINECS 205-582-1FEMA No. 2614HSDB 6814Hydrofol acid 1255Hydrofol acid 1295InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14L-ALFA-LYSOPHOSPHATIDYLCHOLINE, LAUROYLL4250_SIGMAL556_ALDRICHLAPLAULMFA01010012Lauric acid (natural)Lauric acid, pureLaurinsaeureLaurostearic acidNCGC00090919-01NCGC00090919-02NCIOpen2_009480NSC5026Neo-Fat 12Neo-Fat 12-43Ninol AA62 extraPOULHZVOKOAJMA-UHFFFAOYSA-MST023796STL280440Univol U-314Vulvic acidW261408_ALDRICHW261416_ALDRICHWLN: QV11Wecoline 1295[2-((1-OXODODECANOXY-(2-HYDROXY-3-PROPANYL))-PHOSPHONATE-OXY)-ETHYL]-TRIMETHYLAMMONIUMdodecanoate, 3dodecoatedodecylateduodecyclateduodecylatelauratelaurostearaten-Dodecanoaten-Dodecanoic acidtin II 2-ethylhexanoateundecane-1-carboxylatevulvateexterior-releasing medicinal; heat-clearing medicinal2.发散风热药(12-12); 3.清热解毒药(30-30)wind-heat dispersing; heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
143-07-7
Herb
HBIN024375HBIN024376HBIN032753HBIN032754
Npass
NPC201182NPC201844NPC255388NPC283274
Tcmid
1256423228249243241333013
Tcmsp
MOL000305
Sym Map
SMIT00028SMIT02666SMIT18728SMIT23662SMIT25020
Tcm Id
113271132811329149493054
Pub Chem
38934149208
Tcmbank
TCMBANKIN000100TCMBANKIN050878TCMBANKIN056615TCMBANKIN061004TCMBANKIN061006
Etcm Ingredient
Lauric aciddodecanoic acid
Itcmdb Generated
ITX-INGREDIENT-27B229BE8B8FITX-INGREDIENT-3A72C629B2FEITX-INGREDIENT-4AB53EF02ECDITX-INGREDIENT-614C2A10804CITX-INGREDIENT-750BC918C570ITX-INGREDIENT-7D81294FE803
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.09306
Jx
2.83987
Jy
2.89847
Bic
0.54974
Cic
1.71428
Phi
10.4261
Sic
0.54974
Log D
3.119
Sc 0
14
Sc 1
13
Sc 2
13
Type
Other ingredients
Alog P
4.568
Chi 0
10.6484
Chi 1
6.77005
Chi 2
5.01094
In Ch I
InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1
Mol Wt
199.314200.322
Pmi X
10.448510.4494
Energy
0.440.47
Sc 3 C
1
Sc 3 P
11
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])[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(=O)O[H]CCCCCCCCCCCC(=O)OCCCCCCCCCCCC(=O)[O-]
Zagreb
52
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
2.88502
Chi V 0
9.42652
Chi V 1
5.98839
Chi V 2
3.97216
C Count
12
Kappa 1
14
Kappa 2
11.0769
Kappa 3
13.0909
Mol Log P
2.65723.991900000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
58.679
Chi 3 Ch
0
Dipole X
7.77727.77731
Dipole Y
-0.06138-0.06151
Dipole Z
-0.000420.00041
Iac Mean
1.16743
In Ch Ikey
POULHZVOKOAJMA-UHFFFAOYSA-MPOULHZVOKOAJMA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
23.58793923.5879392223.588
Suppress
01
Tcm Name
柴胡; 鱼腥草醋柳果;槟榔;党参;斑纹芦荟;干地黄;油棕;鸡冠子;双边栝楼;巴豆;椰子瓤;茯苓;红花;印缅榆;栝楼
Admet Bbb
0.655
Chi V 3 C
0.06454
Chi V 3 P
2.49419
Es Sum D O
10.206
Es Sum T N
0
E Adj Equ
104.676
E Adj Mag
122.211
Hba Count
1
Hbd Count
0
Iac Total
44.3626
Jurs Rasa
0.75736
Jurs Rncg
0.2918
Jurs Rncs
15.5079
Jurs Rpcg
0.88513
Jurs Rpcs
9.19267
Jurs Rpsa
0.24263
Jurs Sasa
442.001
Jurs Tasa
334.755
Jurs Tpsa
107.246
Num Atoms
14
Num Bonds
13
Num Rings
0
Shadow Xy
66.631966.6365
Shadow Xz
52.273552.2739
Shadow Yz
13.155413.1562
Shadow Nu
5.369535.36957
Tcm Name2
Bupleurum scorzonerifoliumCU LIU GUO;BING LANG;DANG SHEN;BAN WEN LU HUI;GAN DI HUANG;YOU ZONG;JI GUAN ZI;SHUANG BIAN GUA LOU;BA DOU;YE ZI RANG;FU LING;HONG HUA;YIN MIAN YU;GUA LOU
V Adj Equ
110.675
V Adj Mag
122.211
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum scorzonerifolium/dodecanoic acid.mol2/TCM_database/2003_3d_all/4832.mol2
Reference
2, 658, 660
Chi V 3 Ch
0
Dipole Mag
7.777447.77755
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
8.413
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.63
Kappa 2 Am
10.7092
Kappa 3 Am
12.7241
Num Hdonors
01
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
-0.66
Es Sum S Ch3
2.228
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-361.331
Jurs Dpsa 3
49.955449.9556
Jurs Fnsa 1
0.90874
Jurs Fnsa 2
-1.03317
Jurs Fnsa 3
-0.10469
Jurs Fpsa 1
0.09125
Jurs Fpsa 2
0.02661
Jurs Fpsa 3
0.00833
Jurs Pnsa 1
401.666
Jurs Pnsa 2
-456.66
Jurs Pnsa 3
-46.2708-46.271
Jurs Ppsa 1
40.3349
Jurs Ppsa 3
3.68457
Jurs Wnsa 1
177.537
Jurs Wnsa 2
-201.844
Jurs Wnsa 3
-20.4518
Jurs Wpsa 1
17.8281
Jurs Wpsa 3
1.62858
Num Pi Bonds
0
Tcm Name En
Radix Bupleuri; Houttuynia cordataSeabuckthorn Fruit;BetenutpaIm;Pilose Asiabell;Chinese AIoe Dried juice;Adhesive Rehmannia Dried Root;Oilpalm;Common Cockscomb Seed;Rosthorn Snakegourd;Purging Croton ;Coconut Albumen;Indian Bread;Safflower;Vellayim;Mongolian Snakegourd
Level1 Name
1.解表药(28-28); 2.清热药(64-64)
Level2 Name
2.发散风热药(12-12); 3.清热解毒药(30-30)
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
11.478
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
4.568
Admet Ext Ppb
0.708971
Drug Likeness
0.5070.541
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
12
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
0
Organic Count
14
Rad Of Gyration
4.951084.95109
Shadow Xyfrac
0.69484
Shadow Xzfrac
0.84178
Shadow Yzfrac
0.73662
Strain Energy
1.571.6
Es Count Ss Ch2
10
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
200.178
Molecular Sasa
451.336
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.260318.2604
Shadow Ylength
5.251525.25184
Shadow Zlength
3.40072
Level1 Name En
exterior-releasing medicinal; heat-clearing medicinal
Level2 Name En
wind-heat dispersing; heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCCCCC(=O)OCCCCCCCCCCCC(=O)[O-]
Molecular Savol
384.383
Molecule Weight
200.32|200.36
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.23722
Admet Solubility
-3.362
Canonical Smiles
CCCCCCCCCCCC(=O)OCCCCCCCCCCCC(=O)[O-]
Herb Alias Names
lauraten-Dodecanoatedodecylatelaurostearatevulvate1-undecanecarboxylatedodecoateduodecyclateduodecylate
Minimized Energy
-1.13
Molecular Weight
199.170200.180
Molecular Volume
191.73192.07
Molecular Weight
199.31 g/mol200.318200.32
Molecule Formula
C12H24O2
Num Macro Chains
0
Molecular Formula
C12H23O2-C12H24O2
Molecular Formula
C12H23O2-C12H24O2
Molecular Formula
C12H23O2-C12H24O2
Num Rotatable Bonds
10
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
28.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
10
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.477
Admet Ext Hepatotoxic
-21.3548
Admet Unknown Alog P98
0
Molecular Surface Area
250.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
0.175
Admet Ext Ppb Applicability#Md
8.46326
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.90618
Admet Ext Ppb Applicability#Mdpvalue
0.999777
Molecular Fractional Polar Surface Area
0.149
Admet Ext Hepatotoxic Applicability#Md
5.7213
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.133734
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999998
Quantitative Estimate Of Drug Likeness（Qed）
0.541