Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19479
- Core Entity Id
- 24833
- Source Entity Count
- 1
- Preferred Name
- Fum
- Name En
- Pubchem Id
- 444972
- Smiles Canonical
- C(=CC(=O)O)C(=O)O
- Molecular Formula
- C4H4O4
- Molecular Weight
- 116.0720
- Inchikey
- VZCYOOQTPOCHFL-OWOJBTEDSA-N
- Inchi
- InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
- Isomeric Smiles
- C(=C/C(=O)O)\C(=O)O
- Cas Id
- 6915-18-0
- Ob Score
- 17.7370
- Mol Logp
- -0.2882
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4860
- Polar Surface Area
- 74.5900
- Molecular Volume
- 83.3400
- Alogp
- 0.0380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
FUM
Role
preferred
Source
TCMBank
Preferred
Yes
Name
FUM
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fum
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fum
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fum
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fumaric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fumaric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fumaric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
fumaric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
木贼;巴戟天
Role
TCM_name
Source
TCMBank
Preferred
No
Name
麦家公;金刷把; 甘蔗;云南榧树;庐山石韦;荠菜;异株荨麻;药用球果紫堇;牛耳枫子;石蕊;延胡索(元胡);无花果;苹果海棠;九节茶;大车前;紫芝;向日葵籽;豌豆;黄海罂粟;火秧簕
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAI JIA GONG;JIN SHUA BA;GAN ZHE;YUN NAN FEI SHU;LU SHAN SHI WEI;JI CAI;YI ZHU QIAN MA;YAO YONG QIU GUO ZI JIN;NIU ER FENG ZI;SHI RUI;YAN HU SUO;WU HUA GUO;PING GUO HAI TANG;JIU JIE CHA;DA CHE QIAN;ZI ZHI;XIANG RI KUI ZI;WAN DOU;HUANG HAI YING SU;HUO YANG LE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Corn Gromwell;Fallax Cladonia Lichen;Sweetcane Culm;Yunnan Torreya;Shearer’s Pyrrosia Frond;Shepherdspurse;Dioecious Nettle;Medicinal Fumaria;Calyx-shaped Daphniphyllum Fruit;Reindeer Moss;Yanhusuo;Fig;Domestic Apple*;Glabrous Sarcandra;Rippleseed Plantain;Japanese Ganoderma;Sunflower Seed;Garden Pea;Yellow Hornpoppy*;Ancients Euphorbia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Equisetum hiemale;Morinda officinalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-2-butenedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-but-2-enedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-but-2-enedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-but-2-enedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-but-2-enedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-2-BUTENEDIOIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-butenedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
03761_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Ethenedicarboxylic acid, trans-
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Ethylenedicarboxylic acid, (E)
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Ethylenedicarboxylic acid, (Z)
Role
alias
Source
TCMBank
Preferred
No
Name
10237-70-4
Role
alias
Source
TCMBank
Preferred
No
Name
110-16-7
Role
alias
Source
TCMBank
Preferred
No
Name
110-17-8
Role
alias
Source
TCMBank
Preferred
No
Name
110-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
110-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(E)-Butenedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenedioic acid (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenedioic acid (2E)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenedioic acid (2Z)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenedioic acid (2Z)-, monocastor oil alkyl esters
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenedioic acid (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenedioic acid (Z)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenedioic acid, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-butenedioic acid, (2Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-butenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
240745_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-02-00-02199 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-02-00-02202 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
44742-89-4
Role
alias
Source
TCMBank
Preferred
No
Name
623158-97-4
Role
alias
Source
TCMBank
Preferred
No
Name
63189_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
68307-91-5
Role
alias
Source
TCMBank
Preferred
No
Name
6915-18-0
Role
alias
Source
TCMBank
Preferred
No
Name
A802157
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-01002
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-24236
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-008707
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-025527
Role
alias
Source
TCMBank
Preferred
No
Name
Allomaleic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Allomaleic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allomaleic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Allomalenic acid
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0605762
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0605763
Role
alias
Source
TCMBank
Preferred
No
Name
BUTENE-1,4-DIOIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
Boletic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Boletic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Boletic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
But-2-enedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Butenedioic acid, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Butenedioic acid, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
C00122
Role
alias
Source
TCMBank
Preferred
No
Name
C01384
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1039
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1115
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18012
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18300
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:22958
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 465E
Role
alias
Source
TCMBank
Preferred
No
Name
D02308
Role
alias
Source
TCMBank
Preferred
No
Name
E-2-Butenedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-742-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-743-0
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 051201
Role
alias
Source
TCMBank
Preferred
No
Name
F8509_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
FC 33
Role
alias
Source
TCMBank
Preferred
No
Name
FC 33 (acid)
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2488
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA Number 2488
Role
alias
Source
TCMBank
Preferred
No
Name
Fumaric acid (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Fumaric acid (NF)
Role
alias
Source
TCMBank
Preferred
No
Name
Fumarsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
H2male
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 666
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 710
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina fumarova
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina fumarova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina maleinova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
LS-500
Role
alias
Source
TCMBank
Preferred
No
Name
Lichenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lichenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Lichenic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Lichenic acid (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
M0375_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
MAE
Role
alias
Source
TCMBank
Preferred
No
Name
MALEATE
Role
alias
Source
TCMBank
Preferred
No
Name
Maleic acid (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Maleic acid [NA2215] [Corrosive]
Role
alias
Source
TCMBank
Preferred
No
Name
Maleic anhydride, mono(castor oil) ester
Role
alias
Source
TCMBank
Preferred
No
Name
Maleinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Malenic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Malezid CM
Role
alias
Source
TCMBank
Preferred
No
Name
NA2215
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090970-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091192-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_002239
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_003792
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_004870
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 25940
Role
alias
Source
TCMBank
Preferred
No
Name
NSC2752
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213949
Role
alias
Source
TCMBank
Preferred
No
Name
Scotchbond Multipurpose Etchant
Role
alias
Source
TCMBank
Preferred
No
Name
Tumaric acid
Role
alias
Source
TCMBank
Preferred
No
Name
Tumaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tumaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
U-1149
Role
alias
Source
TCMBank
Preferred
No
Name
Usaf ek-p-583
Role
alias
Source
TCMBank
Preferred
No
Name
W248800_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QV1U1VQ-C
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QV1U1VQ-T
Role
alias
Source
TCMBank
Preferred
No
Name
but-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
cis-1,2-Ethylenedicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
cis-2-Butenedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
cis-but-2-enedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
cis-butenedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
formic acid
Role
alias
Source
TCMBank
Preferred
No
Name
fumarate
Role
alias
Source
itcmdb_public
Preferred
No
Name
fumarate
Role
alias
Source
HERB_v2
Preferred
No
Name
fumaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
fumaric acid
Role
alias
Source
TCMBank
Preferred
No
Name
fumaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
maiyenic acid
Role
alias
Source
TCMBank
Preferred
No
Name
maleic acid
Role
alias
Source
TCMBank
Preferred
No
Name
methanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio.2007.47-comp1
Role
alias
Source
TCMBank
Preferred
No
Name
trans-1,2-Ethylenedicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-2-Butenedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Butenedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Butenedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Butenedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-but-2-enedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28);13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal;tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12);2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing;yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Mae
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(Z)-Butenedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenedioic acid (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Toxilic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
maleate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Fumaric Acid木贼;巴戟天麦家公;金刷把; 甘蔗;云南榧树;庐山石韦;荠菜;异株荨麻;药用球果紫堇;牛耳枫子;石蕊;延胡索(元胡);无花果;苹果海棠;九节茶;大车前;紫芝;向日葵籽;豌豆;黄海罂粟;火秧簕MAI JIA GONG;JIN SHUA BA;GAN ZHE;YUN NAN FEI SHU;LU SHAN SHI WEI;JI CAI;YI ZHU QIAN MA;YAO YONG QIU GUO ZI JIN;NIU ER FENG ZI;SHI RUI;YAN HU SUO;WU HUA GUO;PING GUO HAI TANG;JIU JIE CHA;DA CHE QIAN;ZI ZHI;XIANG RI KUI ZI;WAN DOU;HUANG HAI YING SU;HUO YANG LECorn Gromwell;Fallax Cladonia Lichen;Sweetcane Culm;Yunnan Torreya;Shearer’s Pyrrosia Frond;Shepherdspurse;Dioecious Nettle;Medicinal Fumaria;Calyx-shaped Daphniphyllum Fruit;Reindeer Moss;Yanhusuo;Fig;Domestic Apple*;Glabrous Sarcandra;Rippleseed Plantain;Japanese Ganoderma;Sunflower Seed;Garden Pea;Yellow Hornpoppy*;Ancients EuphorbiaEquisetum hiemale;Morinda officinalis(2E)-2-butenedioic acid(2E)-but-2-enedioic acid(2Z)-but-2-enedioic acid(Z)-2-BUTENEDIOIC ACID(Z)-butenedioic acid03761_FLUKA1,2-Ethenedicarboxylic acid, trans-1,2-Ethylenedicarboxylic acid, (E)1,2-Ethylenedicarboxylic acid, (Z)10237-70-4110-16-7110-17-82-(E)-Butenedioic acid2-Butenedioic acid2-Butenedioic acid (2E)-2-Butenedioic acid (2E)- (9CI)2-Butenedioic acid (2Z)- (9CI)2-Butenedioic acid (2Z)-, monocastor oil alkyl esters2-Butenedioic acid (E)-2-Butenedioic acid (Z)- (9CI)2-Butenedioic acid, (Z)-2-butenedioic acid, (2Z)-2-butenoic acid240745_ALDRICH4-02-00-02199 (Beilstein Handbook Reference)4-02-00-02202 (Beilstein Handbook Reference)44742-89-4623158-97-463189_FLUKA68307-91-56915-18-0A802157AI3-01002AI3-24236AIDS-008707AIDS-025527Allomaleic acidAllomalenic acidBRN 0605762BRN 0605763BUTENE-1,4-DIOIC ACIDBoletic acidBut-2-enedioic acidButenedioic acid, (E)-Butenedioic acid, (Z)-C00122C01384CCRIS 1039CCRIS 1115CHEBI:18012CHEBI:18300CHEBI:22958Caswell No. 465ED02308E-2-Butenedioic acidEINECS 203-742-5EINECS 203-743-0EPA Pesticide Chemical Code 051201F8509_SIGMAFC 33FC 33 (acid)FEMA No. 2488FEMA Number 2488Fumaric acid (8CI)Fumaric acid (NF)FumarsaeureH2maleHSDB 666HSDB 710InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1Kyselina fumarovaKyselina fumarova [Czech]Kyselina maleinova [Czech]LS-500Lichenic acidLichenic acid (VAN)M0375_SIALMAEMALEATEMaleic acid (8CI)Maleic acid [NA2215] [Corrosive]Maleic anhydride, mono(castor oil) esterMaleinic acidMalenic acidMalezid CMNA2215NCGC00090970-01NCGC00091192-01NCI60_002239NCIOpen2_003792NCIOpen2_004870NSC 25940NSC2752ST5213949Scotchbond Multipurpose EtchantTumaric acidU-1149Usaf ek-p-583W248800_ALDRICHWLN: QV1U1VQ-CWLN: QV1U1VQ-Tbut-2-enoic acidcis-1,2-Ethylenedicarboxylic acidcis-2-Butenedioic acidcis-but-2-enedioic acidcis-butenedioic acidformic acidfumaratemaiyenic acidmaleic acidmethanoic acidnchembio.2007.47-comp1trans-1,2-Ethylenedicarboxylic acidtrans-2-Butenedioic acidtrans-Butenedioic acidtrans-but-2-enedioic acid1.解表药(28-28);13.补虚药(60-62)exterior-releasing medicinal;tonifying and replenishing medicinal2.发散风热药(12-12);2.补阳药(22-23)wind-heat dispersing;yang-tonifying medicinal2-Butenedioic acid (Z)-Toxilic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
110-17-86915-18-010237-70-4
Herb
HBIN026826HBIN026827HBIN034284HBIN034178
Npass
NPC11185NPC98098
Tcmid
23633799524121
Tcmsp
MOL000602MOL001794
Sym Map
SMIT01835SMIT02637SMIT03160SMIT02014SMIT04151
Tcm Id
12920149081512416064167051818122644226452264642882819
Pub Chem
444972444266
Tcmbank
TCMBANKIN011675TCMBANKIN050919TCMBANKIN054996TCMBANKIN057915
Etcm Ingredient
FUMMAE
Itcmdb Generated
ITX-INGREDIENT-00889E8AD702ITX-INGREDIENT-32029ECA3F59ITX-INGREDIENT-5C353B1ADF74ITX-INGREDIENT-77D4EC4C21C9ITX-INGREDIENT-BB4CB0498EDDITX-INGREDIENT-F52950270913ITX-INGREDIENT-F93306FBB4F6ITX-INGREDIENT-BA06E3F38379
Attributes
Merged source attributes and domain-specific metadata.
Ic
2
Jx
3.4414
Jy
3.74272
Bic
0.60206
Cic
1
Phi
2.67857
Sic
0.66666
Log D
-2.797
Sc 0
8
Sc 1
7
Sc 2
8
Type
Other ingredients
Alog P
0.038
Chi 0
6.56891
Chi 1
3.62589
Chi 2
3.36504
In Ch I
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
Mol Wt
116.072
Pmi X
13.309913.310313.3105
Cas Id
6915-18-0
Energy
2.83
Sc 3 C
2
Sc 3 P
5
Smiles
C(=CC(=O)O)C(=O)OC(=O)(O[H])\C([H])=C([H])\C(=O)O[H]C(O[H])(=O)\C([H])=C([H])\C(O[H])=OC([H])(/C(O[H])=O)=C([H])\C(O[H])=O
Zagreb
30
37 Flag
37
Chi 3 C
0.81649
Chi 3 P
1.32136
Chi V 0
3.86562
Chi V 1
1.76614
Chi V 2
1.0098
C Count
4
Kappa 1
8
Kappa 2
3.9375
Kappa 3
7.19999
Mol Log P
-0.2881999999999998
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
24.757
Chi 3 Ch
0
Dipole X
-0.00001-0.00011-1e-05
Dipole Y
-0.000108e-05
Dipole Z
-3e-050
Iac Mean
1.58496
In Ch Ikey
VZCYOOQTPOCHFL-OWOJBTEDSA-N
Is Chiral
0
Ob Score
17.73717.7374016317.737402; 65.059392
Suppress
01
Tcm Name
木贼;巴戟天荠菜麦家公;金刷把; 甘蔗;云南榧树;庐山石韦;荠菜;异株荨麻;药用球果紫堇;牛耳枫子;石蕊;延胡索(元胡);无花果;苹果海棠;九节茶;大车前;紫芝;向日葵籽;豌豆;黄海罂粟;火秧簕
Admet Bbb
-1.348
Chi V 3 C
0.1054
Chi V 3 P
0.36848
Es Sum D O
19.107
Es Sum T N
0
E Adj Equ
44.6558
E Adj Mag
64
Hba Count
2
Hbd Count
0
Iac Total
19.0195
Jurs Rasa
0.171680.17184
Jurs Rncg
0.27828
Jurs Rncs
14.7895
Jurs Rpcg
0.47261
Jurs Rpcs
4.68015
Jurs Rpsa
0.828150.82831
Jurs Sasa
261.422261.664
Jurs Tasa
44.9239
Jurs Tpsa
216.498216.74
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
33.362933.36333.3631
Shadow Xz
23.945223.9456
Shadow Yz
13.807213.8073
Shadow Nu
2.621482.6215
Tcm Name2
MAI JIA GONG;JIN SHUA BA;GAN ZHE;YUN NAN FEI SHU;LU SHAN SHI WEI;JI CAI;YI ZHU QIAN MA;YAO YONG QIU GUO ZI JIN;NIU ER FENG ZI;SHI RUI;YAN HU SUO;WU HUA GUO;PING GUO HAI TANG;JIU JIE CHA;DA CHE QIAN;ZI ZHI;XIANG RI KUI ZI;WAN DOU;HUANG HAI YING SU;HUO YANG LE
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/木贼/structure/fumaric acid.mol2/TCM_database/2003_3d_all/3163.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/荠菜/structure/fumaric acid.mol2
Reference
6, 658, 660, 4707, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
00.000090.00013
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
15.624
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7
Kappa 2 Am
3.06122
Kappa 3 Am
6.25
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
2
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
1.115
Es Sum Dss C
-2.514
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-132.206-132.447
Jurs Dpsa 3
64.909564.9778
Jurs Fnsa 1
0.752620.75332
Jurs Fnsa 2
-0.88798-0.88881
Jurs Fnsa 3
-0.2241-0.22431
Jurs Fpsa 1
0.246670.24737
Jurs Fpsa 2
0.147650.14807
Jurs Fpsa 3
0.023980.02422
Jurs Pnsa 1
196.935
Jurs Pnsa 2
-232.352
Jurs Pnsa 3
-58.6387
Jurs Ppsa 1
64.487564.729
Jurs Ppsa 3
6.270756.33908
Jurs Wnsa 1
51.483151.5306
Jurs Wnsa 2
-60.742-60.7981
Jurs Wnsa 3
-15.3295-15.3436
Jurs Wpsa 1
16.858516.9372
Jurs Wpsa 3
1.639311.6587
Num Pi Bonds
0
Tcm Name En
Capsella bursapastorisCorn Gromwell;Fallax Cladonia Lichen;Sweetcane Culm;Yunnan Torreya;Shearer’s Pyrrosia Frond;Shepherdspurse;Dioecious Nettle;Medicinal Fumaria;Calyx-shaped Daphniphyllum Fruit;Reindeer Moss;Yanhusuo;Fig;Domestic Apple*;Glabrous Sarcandra;Rippleseed Plantain;Japanese Ganoderma;Sunflower Seed;Garden Pea;Yellow Hornpoppy*;Ancients EuphorbiaEquisetum hiemale;Morinda officinalis
Level1 Name
1.解表药(28-28);13.补虚药(60-62)4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)2.发散风热药(12-12);2.补阳药(22-23)
Admet Psa 2 D
76.232
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
0
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
4
Num H Donors
2
Admet Alog P98
0.0380.039
Admet Ext Ppb
-6.05962
Drug Likeness
0.486
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
2
Es Count Dss C
2
Es Count S Ch3
0
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
4
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
1.832921.832931.83295
Shadow Xyfrac
0.67301
Shadow Xzfrac
0.79012
Shadow Yzfrac
0.73015
Strain Energy
3.18
Es Count Ss Ch2
0
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
116.011
Molecular Sasa
262.151
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.913238.913328.91333
Shadow Ylength
5.561595.561615.56165
Shadow Zlength
3.400063.400083.40009
Level1 Name En
dampness-resolving medicinalexterior-releasing medicinal;tonifying and replenishing medicinal
Level2 Name En
water-draining and swelling-dispersing medicinalwind-heat dispersing;yang-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
C(=C/C(=O)O)\C(=O)O
Molecular Savol
235.221
Molecule Weight
116.072116.08
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.21005
Admet Solubility
0.282
Canonical Smiles
C(=CC(=O)O)C(=O)O
Herb Alias Names
fumaric acid110-17-8trans-Butenedioic acidAllomaleic acidfumarateBoletic acidLichenic acid(2E)-but-2-enedioic acidTumaric acid2-Butenedioic acid
Minimized Energy
-0.35
Molecular Weight
116.010
Molecular Volume
83.34
Molecular Weight
116.07116.072
Molecule Formula
C4H4O4
Num Macro Chains
0
Molecular Formula
C4H4O4
Molecular Formula
C4H4O4
Molecular Formula
C4H4O4
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1835.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.794
Admet Ext Hepatotoxic
-3.6796
Admet Unknown Alog P98
0
Molecular Surface Area
121.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.539
Admet Ext Ppb Applicability#Md
9.44079
Fda Maximum Daily Dose (Fdamdd)
0.232
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8141
Admet Ext Ppb Applicability#Mdpvalue
0.981636
Molecular Fractional Polar Surface Area
0.614
Admet Ext Hepatotoxic Applicability#Md
7.1224
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000472
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.992622
Quantitative Estimate Of Drug Likeness（Qed）
0.359