Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34330
- Core Entity Id
- 41355
- Source Entity Count
- 1
- Preferred Name
- Syringic acid
- Name En
- Pubchem Id
- 10742
- Smiles Canonical
- COc1cc(C(=O)O)cc(OC)c1O
- Molecular Formula
- C9H10O5
- Molecular Weight
- 198.1740
- Inchikey
- JMSVCTWVEWCHDZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)C(=O)O
- Cas Id
- 530-57-4
- Ob Score
- Mol Logp
- 1.1076
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7600
- Polar Surface Area
- 75.9900
- Molecular Volume
- 150.5700
- Alogp
- 1.1840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sy_Ringic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sy_ringic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sy_ringic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Syringic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
sy_ringic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
仙茅;谷芽;白薇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
柿蒂;檀香;白茅根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
没食子;映山红;茴香茎叶;土茯苓;板蓝根;满山红;台湾芙蓉;仙茅;凤仙花;大叶金花草;旋覆花;迎山红;黑大豆;萧鸿生;祁州一支蒿;桑黄;开口箭;茴香;大车前;急性子;梓白皮;照山白;台湾蒲公英;药蜀葵;百花映山红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
益母草; 蒲公英
Role
TCM_name
Source
TCMBank
Preferred
No
Name
薏苡仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cynanchum atratum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MO SHI ZI;YING SHAN HONG;HUI XIANG JING YE;Citrus sp.;TU FU LING;BAN LAN GEN;Occurs in many plants;MAN SHAN HONG;TAI WAN FU RONG;HEI DA DOU ;BAI HUA YING SHAN HING;XIAN MAO;JI XING ZI;DA YE JIN HUA CAO;XUAN FU HUA;YING SHAN HONG;DA YE JIN GUA CAO;HEI DA DOU;QI ZHIU YI ZHI HAO;TAO SHU KUI;XIAO HONG SHEN;QI ZHOU YI ZHI HAO;SANG HUANG;KAI KOU JIAN;HUI XIANG;DA CHE QIAN;JI XING ZI;ZI BAI PI;ZHAO SHAN BAI;TAI WAN PU GONG YING;Citrus sp;YAO SHU KUI;BAI HUA YING SHAN HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taraxacum mongolicum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Aleppo Gall (Galla Halepensis);Korean Rhododendron;Fennel Stem and Leaf;Glabrous Greenbrier;Indigowoad Root;Dahurian Rhododendron;Taiwan Hibiscus ;BIack Soyabean;Common Cruculigo;Garden BaIsam Seed ;Common Wedgelet Fern;British Inula;Korean Rhododendron ;Black Soyabean;Yunnan Madder;Phellinus igniarius;Chinese Tupistra;Fennel Fruit;Rippleseed Plantain;Garden Balsam Seed;Ovate Catalpa Bast;Manchurian Rhododendron;Taiwan Dandelion*;Marshmallow;Snow Azalea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Coix lachryma-jobi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Curculigo orchioides;Oryza sativa;Radix Cynanchi Atrati
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SHI DI;BAI MAO GEN;TAN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
YI MU CAO; Dandelion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,5-Dimethoxy-4-hydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dimethoxy-4-hydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dimethoxy-4-hydroxybenzyl acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dimethoxy-4-hydroxybenzyl acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-3,5-dimethoxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-3,5-dimethoxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
530-57-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
530-57-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 4-hydroxy-3,5-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 4-hydroxy-3,5-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cedar acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cedar acid
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-486-8
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-486-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallic acid 3,5-dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallic acid 3,5-dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 2129
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 2129
Role
alias
Source
HERB_v2
Preferred
No
Name
13.补虚药(60-62);6.消食药(8-8);2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
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
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal;digestant medicinal;heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23);5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal;deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
syringic acid; Syryngic; 1,5-dimethoxy-3-hydroxybenzoicacid; 3,5-dimethoxy-4-hydroxybenzoic acid; Cedar acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-dimethoxy-4-oxidanyl-benzoate
Role
alias
Source
TCMBank
Preferred
No
Name
4-10-00-01995 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3,5-dimethoxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
A824548
Role
alias
Source
TCMBank
Preferred
No
Name
A829374
Role
alias
Source
TCMBank
Preferred
No
Name
AC1OC351
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-24376
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015888648
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2115262
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003312
Role
alias
Source
TCMBank
Preferred
No
Name
C10833
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:132111
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-01507
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006581
Role
alias
Source
TCMBank
Preferred
No
Name
I01-1212
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001525
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002814
Role
alias
Source
TCMBank
Preferred
No
Name
NSC2129
Role
alias
Source
TCMBank
Preferred
No
Name
S6881_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
ST51051575
Role
alias
Source
TCMBank
Preferred
No
Name
ST5214746
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000485
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001866
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000963
Role
alias
Source
TCMBank
Preferred
No
Name
ZB006317
Role
alias
Source
TCMBank
Preferred
No
Name
c1409
Role
alias
Source
TCMBank
Preferred
No
Name
syringicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Sy_Ringic Acid仙茅;谷芽;白薇柿蒂;檀香;白茅根没食子;映山红;茴香茎叶;土茯苓;板蓝根;满山红;台湾芙蓉;仙茅;凤仙花;大叶金花草;旋覆花;迎山红;黑大豆;萧鸿生;祁州一支蒿;桑黄;开口箭;茴香;大车前;急性子;梓白皮;照山白;台湾蒲公英;药蜀葵;百花映山红益母草; 蒲公英薏苡仁Cynanchum atratumMO SHI ZI;YING SHAN HONG;HUI XIANG JING YE;Citrus sp.;TU FU LING;BAN LAN GEN;Occurs in many plants;MAN SHAN HONG;TAI WAN FU RONG;HEI DA DOU ;BAI HUA YING SHAN HING;XIAN MAO;JI XING ZI;DA YE JIN HUA CAO;XUAN FU HUA;YING SHAN HONG;DA YE JIN GUA CAO;HEI DA DOU;QI ZHIU YI ZHI HAO;TAO SHU KUI;XIAO HONG SHEN;QI ZHOU YI ZHI HAO;SANG HUANG;KAI KOU JIAN;HUI XIANG;DA CHE QIAN;JI XING ZI;ZI BAI PI;ZHAO SHAN BAI;TAI WAN PU GONG YING;Citrus sp;YAO SHU KUI;BAI HUA YING SHAN HONGTaraxacum mongolicumAleppo Gall (Galla Halepensis);Korean Rhododendron;Fennel Stem and Leaf;Glabrous Greenbrier;Indigowoad Root;Dahurian Rhododendron;Taiwan Hibiscus ;BIack Soyabean;Common Cruculigo;Garden BaIsam Seed ;Common Wedgelet Fern;British Inula;Korean Rhododendron ;Black Soyabean;Yunnan Madder;Phellinus igniarius;Chinese Tupistra;Fennel Fruit;Rippleseed Plantain;Garden Balsam Seed;Ovate Catalpa Bast;Manchurian Rhododendron;Taiwan Dandelion*;Marshmallow;Snow AzaleaCoix lachryma-jobiCurculigo orchioides;Oryza sativa;Radix Cynanchi AtratiSHI DI;BAI MAO GEN;TAN XIANGYI MU CAO; Dandelion3,5-Dimethoxy-4-hydroxybenzoic acid3,5-Dimethoxy-4-hydroxybenzyl acid4-Hydroxy-3,5-dimethoxybenzoic acid530-57-4Benzoic acid, 4-hydroxy-3,5-dimethoxy-Cedar acidEINECS 208-486-8Gallic acid 3,5-dimethyl etherNSC 212913.补虚药(60-62);6.消食药(8-8);2.清热药(64-64)4.利水渗湿药(27-27)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinaldampness-resolving medicinaltonifying and replenishing medicinal;digestant medicinal;heat-clearing medicinal1.利水消肿药(11-11)2.活血调经药(11-11)2.补阳药(22-23);5.清虚热药(5-5)blood-activating menstruationregulating medicinalwater-draining and swelling-dispersing medicinalyang-tonifying medicinal;deficiency heatclearing medicinalsyringic acid; Syryngic; 1,5-dimethoxy-3-hydroxybenzoicacid; 3,5-dimethoxy-4-hydroxybenzoic acid; Cedar acid3,5-dimethoxy-4-oxidanyl-benzoate4-10-00-01995 (Beilstein Handbook Reference)4-hydroxy-3,5-dimethoxybenzoateA824548A829374AC1OC351AI3-24376AKOS015888648BRN 2115262BSPBio_003312C10833CHEBI:132111CJ-01507DivK1c_006581I01-1212InChI=1/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12KBio1_001525KBio3_002814NSC2129S6881_SIGMAST51051575ST5214746SpecPlus_000485Spectrum3_001866Spectrum5_000963ZB006317c1409syringicacid
Cross References
Trusted external identifiers retained for this final record.
Cas
530-57-4
Herb
HBIN045292HBIN045293HBIN001664HBIN007642HBIN019998HBIN045307
Npass
NPC110899
Tcmid
2055024654396373228941866
Tcmsp
MOL001807
Sym Map
SMIT02228SMIT02612SMIT26983SMIT04163
Tcm Id
685116491366013661136621366313664136651366614677146781467917123
Pub Chem
10742
Tcmbank
TCMBANKIN003463TCMBANKIN046497TCMBANKIN052091TCMBANKIN054190TCMBANKIN057642TCMBANKIN057790TCMBANKIN061745
Itcmdb Generated
ITX-INGREDIENT-1BBE9BD119C9ITX-INGREDIENT-32BB1C5AB024ITX-INGREDIENT-45068643D7E5ITX-INGREDIENT-9FE786C79E57ITX-INGREDIENT-DA03BE4B45AFITX-INGREDIENT-F215DD25756E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09306
Jx
3.14173
Jy
3.37201
Bic
0.74175
Cic
0.71428
Phi
3.3168
Sic
0.81239
Log D
-0.347
Sc 0
14
Sc 1
14
Sc 2
19
Type
Other ingredients
Alog P
1.184
Chi 0
10.7152
Chi 1
6.59575
Chi 2
5.67127
In Ch I
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
Mol Wt
198.174
Pmi X
99.930299.930399.982199.984199.985
Cas Id
530-57-4
Energy
15.4415.4515.46
Sc 3 C
5
Sc 3 P
24
Smiles
C(O[H])(=O)c1c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c1[H]C([H])([H])([H])Oc1c([H])c(C(O[H])=O)c([H])c(OC([H])([H])[H])c1O[H]c1(OC([H])([H])[H])c([H])c(C(=O)O[H])c([H])c(OC([H])([H])[H])c1O[H]c1([H])c(C(=O)O[H])c([H])c(OC([H])([H])[H])c(O[H])c1OC([H])([H])[H]c1([H])c(C(O[H])=O)c([H])c(OC([H])([H])[H])c(O[H])c1OC([H])([H])[H]
Zagreb
66
37 Flag
37
Chi 3 C
1.02578
Chi 3 P
4.6897
Chi V 0
7.77387
Chi V 1
3.78078
Chi V 2
2.53452
C Count
9
Kappa 1
12.0714
Kappa 2
5.18559
Kappa 3
2.75
Mol Log P
1.1076
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
47.436
Chi 3 Ch
0
Dipole X
-1.20445-1.204471.837231.837343.05306
Dipole Y
-2.47166-2.83014-2.830180.37232
Dipole Z
-0.00009-0.000810.000020.00030.00039
Iac Mean
1.52836
In Ch Ikey
JMSVCTWVEWCHDZ-UHFFFAOYSA-N
Is Chiral
0
Suppress
01
Tcm Name
仙茅;谷芽;白薇柿蒂;檀香;白茅根没食子;映山红;茴香茎叶;土茯苓;板蓝根;满山红;台湾芙蓉;仙茅;凤仙花;大叶金花草;旋覆花;迎山红;黑大豆;萧鸿生;祁州一支蒿;桑黄;开口箭;茴香;大车前;急性子;梓白皮;照山白;台湾蒲公英;药蜀葵;百花映山红益母草; 蒲公英薏苡仁
Admet Bbb
-1.003
Chi V 3 C
0.30272
Chi V 3 P
1.72675
Es Sum D O
10.655
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
3
Hbd Count
1
Iac Total
36.6809
Jurs Rasa
0.490720.491540.49169
Jurs Rncg
0.21341
Jurs Rncs
9.100839.19239.23803
Jurs Rpcg
0.3742
Jurs Rpcs
3.615233.70561
Jurs Rpsa
0.50830.508450.50927
Jurs Sasa
357.113357.327361.644
Jurs Tasa
175.348175.59177.763
Jurs Tpsa
181.523181.979183.881
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
56.564856.56556.642956.643456.6438
Shadow Xz
25.400625.400725.400825.401925.402
Shadow Yz
29.004829.026229.0263
Shadow Nu
3.084423.084433.08673.086743.08675
Tcm Name2
Cynanchum atratumMO SHI ZI;YING SHAN HONG;HUI XIANG JING YE;Citrus sp.;TU FU LING;BAN LAN GEN;Occurs in many plants;MAN SHAN HONG;TAI WAN FU RONG;HEI DA DOU ;BAI HUA YING SHAN HING;XIAN MAO;JI XING ZI;DA YE JIN HUA CAO;XUAN FU HUA;YING SHAN HONG;DA YE JIN GUA CAO;HEI DA DOU;QI ZHIU YI ZHI HAO;TAO SHU KUI;XIAO HONG SHEN;QI ZHOU YI ZHI HAO;SANG HUANG;KAI KOU JIAN;HUI XIANG;DA CHE QIAN;JI XING ZI;ZI BAI PI;ZHAO SHAN BAI;TAI WAN PU GONG YING;Citrus sp;YAO SHU KUI;BAI HUA YING SHAN HONGTaraxacum mongolicum
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/仙茅/Struture/syringic acid.mol2/TCM_database/2003_3d_all/8012.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/薏苡仁/structure/syringic acid.mol2/TCM_database/5.理气药(22-22)/柿蒂/Structure/syringic acid.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/益母草/Structures/syringic acid.mol2; /TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/蒲公英/Taraxacum mongolicum/Structure/syringic acid.mol2
Reference
6, 336, 658, 660, 2529, 4347, 4488, 4499, 4676, 4691, 4747, 5508
Chi V 3 Ch
0
Dipole Mag
3.075683.075773.07583.079693.07975
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
18.174
Es Sum Ss O
9.569
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8086
Kappa 2 Am
4.29615
Kappa 3 Am
2.16826
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.444
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.07
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.11
Es Sum S Ch3
2.666
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-32.7161-34.434-35.5836
Jurs Dpsa 3
66.402566.68667.311
Jurs Fnsa 1
0.545770.548210.54919
Jurs Fnsa 2
-0.91089-0.91495-0.9166
Jurs Fnsa 3
-0.15568-0.15596-0.15602
Jurs Fpsa 1
0.45080.451780.45422
Jurs Fpsa 2
0.349620.350390.35228
Jurs Fpsa 3
0.030160.030260.0306
Jurs Pnsa 1
195.022195.774198.614
Jurs Pnsa 2
-325.484-326.739-331.479
Jurs Pnsa 3
-55.5945-55.7497-56.4003
Jurs Ppsa 1
161.339162.306163.03
Jurs Ppsa 3
10.807910.910710.9364
Jurs Wnsa 1
69.686669.913371.8275
Jurs Wnsa 2
-116.304-116.683-119.878
Jurs Wnsa 3
-19.8535-19.9209-20.3968
Jurs Wpsa 1
57.616457.996258.9589
Jurs Wpsa 3
3.859653.907863.94579
Num Pi Bonds
0
Tcm Name En
Aleppo Gall (Galla Halepensis);Korean Rhododendron;Fennel Stem and Leaf;Glabrous Greenbrier;Indigowoad Root;Dahurian Rhododendron;Taiwan Hibiscus ;BIack Soyabean;Common Cruculigo;Garden BaIsam Seed ;Common Wedgelet Fern;British Inula;Korean Rhododendron ;Black Soyabean;Yunnan Madder;Phellinus igniarius;Chinese Tupistra;Fennel Fruit;Rippleseed Plantain;Garden Balsam Seed;Ovate Catalpa Bast;Manchurian Rhododendron;Taiwan Dandelion*;Marshmallow;Snow AzaleaCoix lachryma-jobiCurculigo orchioides;Oryza sativa;Radix Cynanchi AtratiSHI DI;BAI MAO GEN;TAN XIANGYI MU CAO; Dandelion
Level1 Name
13.补虚药(60-62);6.消食药(8-8);2.清热药(64-64)4.利水渗湿药(27-27)5.理气药(22-22);7.止血药(25-26)8.活血化瘀药(33-33)
Level2 Name
1.凉血止血药(8-9)1.利水消肿药(11-11)2.活血调经药(11-11)2.补阳药(22-23);5.清虚热药(5-5)
Admet Psa 2 D
76.791
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
2
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
5
Num H Donors
2
Admet Alog P98
1.185
Admet Ext Ppb
-1.38529
Drug Likeness
0.76
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.00052.000682.000692.0007
Shadow Xyfrac
0.571540.57193
Shadow Xzfrac
0.79166
Shadow Yzfrac
0.81341
Strain Energy
17.3317.3417.35
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
198.053
Molecular Sasa
364.667
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.436549.436559.436629.436999.43701
Shadow Ylength
10.487310.487410.495110.4952
Shadow Zlength
3.400073.40009
Level1 Name En
blood-activating and stasis-resolving medicinaldampness-resolving medicinalqi-regulating medicinal;hemostatic medicinaltonifying and replenishing medicinal;digestant medicinal;heat-clearing medicinal
Level2 Name En
blood-activating menstruationregulating medicinalblood-cooling hemostatic medicinalwater-draining and swelling-dispersing medicinalyang-tonifying medicinal;deficiency heatclearing medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)C(=O)O
Molecular Savol
322.289
Molecule Weight
198.175
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.18484
Admet Solubility
-1.378
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C(=O)O
Herb Alias Names
530-57-44-Hydroxy-3,5-dimethoxybenzoic acid3,5-Dimethoxy-4-hydroxybenzoic acidCedar acidGallic acid 3,5-dimethyl etherBenzoic acid, 4-hydroxy-3,5-dimethoxy-3,5-Dimethoxy-4-hydroxybenzyl acidNSC 2129EINECS 208-486-8
Minimized Energy
-1.89
Molecular Volume
150.57151.26154.34
Molecular Weight
198.173
Molecule Formula
C9H10O5
Num Macro Chains
0
Molecular Formula
C9H10O5
Molecular Formula
C9H10O5
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2228.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.216
Admet Ext Hepatotoxic
-0.891125
Admet Unknown Alog P98
0
Molecular Surface Area
209.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.347
Admet Ext Ppb Applicability#Md
10.5818
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8811
Admet Ext Ppb Applicability#Mdpvalue
0.698438
Molecular Fractional Polar Surface Area
0.362
Admet Ext Hepatotoxic Applicability#Md
10.879
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000403
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009041