ITCMDBv1
IngredientID 3367

Protocatechuic acid

C7H6O4

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Reference: 11Target: 12Links: 35
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3367
Core Entity Id
6929
Source Entity Count
1
Preferred Name
Protocatechuic acid
Name En
Pubchem Id
54675866
Smiles Canonical
C1=CC(=C(C=C1C(=O)O)O)O
Molecular Formula
C7H6O4
Molecular Weight
154.1210
Inchikey
YQUVCSBJEUQKSH-UHFFFAOYSA-N
Inchi
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
Isomeric Smiles
C1=CC(=C(C=C1C(=O)O)O)O
Cas Id
99-50-3
Ob Score
25.3660
Mol Logp
0.7960
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.5220
Polar Surface Area
144.5200
Molecular Volume
110.7800
Alogp
0.9750

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3,4-Dihydroxybenzoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Protocatechuicacid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,4-Dihydroxybenzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4-Dihydroxybenzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dihydroxybenzoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dihydroxybenzoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protocatechuic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protocatechuic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Protocatechuicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
protocatechuic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
protocatechuic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丹蔘(鼠尾草)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
山慈菇; 大枣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
庐山石韦; 胡黄连; 白叶藤; 紫花景天; 锈毛寄生; 旋覆花; 川芎; 木贼麻黄; 丹参; 鹿衔草; 玫瑰桉; 蒲黄; 四季青; 锈毛寄生; 虎杖; 南方欧石南; 犬齿蔷薇; 半夏; 荔枝草; 桂枝; 红皮云杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cremastra appendiculata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
LU SHAN SHI WEI; HU HUANG LIAN; BAI YE TENG; ZI HUA JING TIAN; XIU MAO JI SHENG; XUAN FU HUA; CHUAN XIONG; MU ZEI MA HUANG; DAN SHEN; LU XIAN CAO; JU AN; PU HUANG; SI JI QING; XIU MAO JI SHENG; HU ZHANG; NAN FANG OU SHI NAN; QUAN CHI QIANG WEI; BAN XIA; LI ZHI CAO; GUI ZHI; HONG PI YUN SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asarum sagittarioides; Ziziphus jujuba Mill.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Salvia spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Shearer's Pyrrosia Frond; Picrorhiza; Chinese CryptoIepis; Purpleflower Stonecrop; Rustyhair Taxillus; Chuanxiong (WaIIich Ligusticum);Mongolian Ephedra; Danshen; Chinese PyroIa; Toolur; Longbract Cattail Pol len; Purpleflower Holly; Rustyhair Taxillus; Japanese Fleeceflower; Spanish Heath; Dog Rose; Ternate Pinellia; Common Sage; Cassiabarktree Twig; Korean Spruce
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1ykp
Role
alias
Source
TCMBank
Preferred
No
Name
2buv
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-DHBA
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-DIHYDROXYBENZOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-DIHYDROXYBENZOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-bis(oxidanyl)benzoate
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dihydrobenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dihydroxy benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dihydroxybenzoic
Role
alias
Source
TCMBank
Preferred
No
Name
37580_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-Dihydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-Dihydroxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-Dihydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-dihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
4-10-00-01459 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Carboxy-1,2-dihydroxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Carboxy-1,2-dihydroxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Carboxy-1,2-dihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
99-50-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
99-50-3
Role
alias
Source
TCMBank
Preferred
No
Name
99-50-3
Role
alias
Source
HERB_v2
Preferred
No
Name
A846038
Role
alias
Source
TCMBank
Preferred
No
Name
AC1N59J2
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS002961
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS082396
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1448841
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3,4-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 3,4-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3,4-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3,4-dihydroxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
C00230
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6291
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 6291
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 6291
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:36062
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:36241
Role
alias
Source
TCMBank
Preferred
No
Name
Catechol-4-carboxylic Acid
Role
alias
Source
TCMBank
Preferred
No
Name
D-3487
Role
alias
Source
TCMBank
Preferred
No
Name
DB03946
Role
alias
Source
TCMBank
Preferred
No
Name
DHB
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-760-0
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00002509
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002509
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000737807
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 16631
Role
alias
Source
TCMBank
Preferred
No
Name
Oxidative polymer of protocatechuic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Protocatechuic acid polymer
Role
alias
Source
TCMBank
Preferred
No
Name
Protocatehuic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Protocatehuic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Protocatehuic acid
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000528167
Role
alias
Source
TCMBank
Preferred
No
Name
TULIP017459
Role
alias
Source
TCMBank
Preferred
No
Name
ZB000710
Role
alias
Source
TCMBank
Preferred
No
Name
c0120
Role
alias
Source
TCMBank
Preferred
No
Name
protocatechuate
Role
alias
Source
itcmdb_public
Preferred
No
Name
protocatechuate
Role
alias
Source
HERB_v2
Preferred
No
Name
protocatechuic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
protocatechuic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
protocatechuicacid
Role
alias
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
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3,4-Dihydroxybenzoic AcidProtocatechuicacid3,4-dihydroxybenzoicacid丹蔘(鼠尾草)山慈菇; 大枣庐山石韦; 胡黄连; 白叶藤; 紫花景天; 锈毛寄生; 旋覆花; 川芎; 木贼麻黄; 丹参; 鹿衔草; 玫瑰桉; 蒲黄; 四季青; 锈毛寄生; 虎杖; 南方欧石南; 犬齿蔷薇; 半夏; 荔枝草; 桂枝; 红皮云杉Cremastra appendiculataLU SHAN SHI WEI; HU HUANG LIAN; BAI YE TENG; ZI HUA JING TIAN; XIU MAO JI SHENG; XUAN FU HUA; CHUAN XIONG; MU ZEI MA HUANG; DAN SHEN; LU XIAN CAO; JU AN; PU HUANG; SI JI QING; XIU MAO JI SHENG; HU ZHANG; NAN FANG OU SHI NAN; QUAN CHI QIANG WEI; BAN XIA; LI ZHI CAO; GUI ZHI; HONG PI YUN SHANAsarum sagittarioides; Ziziphus jujuba Mill.Salvia sppShearer's Pyrrosia Frond; Picrorhiza; Chinese CryptoIepis; Purpleflower Stonecrop; Rustyhair Taxillus; Chuanxiong (WaIIich Ligusticum);Mongolian Ephedra; Danshen; Chinese PyroIa; Toolur; Longbract Cattail Pol len; Purpleflower Holly; Rustyhair Taxillus; Japanese Fleeceflower; Spanish Heath; Dog Rose; Ternate Pinellia; Common Sage; Cassiabarktree Twig; Korean Spruce1ykp2buv3,4-DHBA3,4-bis(oxidanyl)benzoate3,4-dihydrobenzoic acid3,4-dihydroxy benzoic acid3,4-dihydroxybenzoate3,4-dihydroxybenzoic37580_FLUKA4,5-Dihydroxybenzoic acid4,5-dihydroxybenzoate4-10-00-01459 (Beilstein Handbook Reference)4-Carboxy-1,2-dihydroxybenzene99-50-3A846038AC1N59J2AIDS002961AIDS082396BRN 1448841Benzoic acid, 3,4-dihydroxy-Benzoic acid, 3,4-dihydroxy- (9CI)C00230CCRIS 6291CHEBI:36062CHEBI:36241Catechol-4-carboxylic AcidD-3487DB03946DHBEINECS 202-760-0InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11MFCD00002509MLS000737807NSC 16631Oxidative polymer of protocatechuic acidProtocatechuic acid polymerProtocatehuic acidSMR000528167TULIP017459ZB000710c0120protocatechuate8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
99-50-3
Hit
C0333
Herb
HBIN007390HBIN007391HBIN040908
Npass
NPC156654NPC156655
Tcmid
23246245173355733558335593356040316403175762
Tcmsp
MOL000105
Sym Map
SMIT00014SMIT02489SMIT15100SMIT20991SMIT26275
Tcm Id
12067141301604816261736717368173692126724971
Pub Chem
5467586672
Tcmbank
TCMBANKIN036840TCMBANKIN037253TCMBANKIN054555TCMBANKIN057017TCMBANKIN058111
Drug Bank
DB03946
Etcm Ingredient
protocatechuic acid
Itcmdb Generated
ITX-INGREDIENT-19BBCA39036CITX-INGREDIENT-3067731F60D0ITX-INGREDIENT-3F058D3F4BBFITX-INGREDIENT-3F0EAA2B879EITX-INGREDIENT-AA3EAF46A787ITX-INGREDIENT-BA02A9F0E0D8

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.663533.53257
Jx
2.073153.03482
Jy
2.17323.18961
Bic
0.67810.68175
Cic
0.795891.16786
Phi
1.998414.78851
Sic
0.751540.76993
Log D
-0.739-0.784
Sc 0
1126
Sc 1
1128
Sc 2
1541
Type
Blood ingredientsOther ingredients
Alog P
0.9752.191
Chi 0
19.00778.43072
Chi 1
12.29065.10906
Chi 2
11.77574.77171
In Ch I
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
Mol Wt
154.121
Pmi X
232.24830.564530.755831.1481
Energy
1515.0165.14
Sc 3 C
114
Sc 3 P
1755
Smiles
C1=CC(=C(C=C1C(=O)O)O)Oc1(O[H])c([H])c(C(=O)O[H])c([H])c([H])c1O[H]c1([H])c(C(O[H])=O)c([H])c(O[H])c(O[H])c1[H]c12c(O[C@]([H])(c3c([H])c([H])c(O[H])c(O[H])c3[H])[C@@]1([H])C(=O)O[H])c(O[H])c([H])c([H])c2\C([H])=C([H])\C(O[H])=O
Zagreb
13852
37 Flag
37
Chi 3 C
0.97142.2764
Chi 3 P
3.581549.37442
Chi V 0
13.1575.481935.48194
Chi V 1
2.862977.47486
Chi V 2
2.008645.69079
C Count
187
Kappa 1
20.7279.0909
Kappa 2
3.599998.56632
Kappa 3
2.214534.3795
Mol Log P
0.7959999999999998
N Count
0
O Count
48
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
36.20488.358
Chi 3 Ch
0
Dipole X
-0.1782-2.40642-4.550482.96913
Dipole Y
-1.89494-2.23234-3.506946.07428
Dipole Z
-6e-050.000090.00040.0682
Iac Mean
1.512881.54856
In Ch Ikey
YQUVCSBJEUQKSH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.36625.3664679625.366468
Suppress
01
Tcm Name
丹蔘(鼠尾草)山慈菇; 大枣庐山石韦; 胡黄连; 白叶藤; 紫花景天; 锈毛寄生; 旋覆花; 川芎; 木贼麻黄; 丹参; 鹿衔草; 玫瑰桉; 蒲黄; 四季青; 锈毛寄生; 虎杖; 南方欧石南; 犬齿蔷薇; 半夏; 荔枝草; 桂枝; 红皮云杉甘西鼠尾草
Admet Bbb
-1.114
Chi V 3 C
0.258070.75319
Chi V 3 P
1.222364.06712
Es Sum D O
10.27122.662
Es Sum T N
0
E Adj Equ
378.97497.7664
E Adj Mag
147.207521.319
Hba Count
13
Hbd Count
23
Iac Total
26.325660.5155
Jurs Rasa
0.328010.333150.335010.3879
Jurs Rncg
0.125060.25662
Jurs Rncs
12.153612.31865.94951
Jurs Rpcg
0.236370.53431
Jurs Rpcs
2.340745.29111
Jurs Rpsa
0.612090.664980.666840.67198
Jurs Sasa
296.002297.961298.472531.108
Jurs Tasa
206.02297.093599.267399.9918
Jurs Tpsa
198.48198.694198.908325.086
Num Atoms
1126
Num Bonds
1128
Num Rings
13
Shadow Xy
43.379843.391343.462697.4434
Shadow Xz
25.204225.21125.551153.804
Shadow Yz
17.540217.620317.633832.8484
Shadow Nu
2.76112.761982.791833.48289
Tcm Name2
Cremastra appendiculataGAN XI SHU WEI CAOLU SHAN SHI WEI; HU HUANG LIAN; BAI YE TENG; ZI HUA JING TIAN; XIU MAO JI SHENG; XUAN FU HUA; CHUAN XIONG; MU ZEI MA HUANG; DAN SHEN; LU XIAN CAO; JU AN; PU HUANG; SI JI QING; XIU MAO JI SHENG; HU ZHANG; NAN FANG OU SHI NAN; QUAN CHI QIANG WEI; BAN XIA; LI ZHI CAO; GUI ZHI; HONG PI YUN SHAN
V Adj Equ
278.58582.7686
V Adj Mag
325.21298.1075
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山慈菇/Cremastra appendiculata/Structure/protocatechuic acid.mol2; /TCM_database/13.补虚药(60-62)/1.补气药(15-15)/大枣/structure/3D/protocatechuic acid.mol2/TCM_database/2003_3d_all/7058.mol2/TCM_database/2007_3d_all/05763.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/protocatechuic acid.mol2
Reference
2, 4, 6, 308, 527, 559, 658, 660, 1521, 3015, 4247, 4500, 4747, 4767, 5501, 55082,4,6,308,527,559,658,660
Chi V 3 Ch
0
Dipole Mag
3.28243.511453.522297.59002
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
26.02547.658
Es Sum Ss O
05.635
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.08257.87235
Kappa 2 Am
2.792376.88516
Kappa 3 Am
1.616263.36
Num Hdonors
3
Num Chains
48
Num Rings3
0
Num Rings4
0
Num Rings5
01
Num Rings6
12
Num Rings7
0
Num Rings8
0
Es Count D O
12
Es Count T N
0
Es Sum Aa Ch
3.3136.428
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.487-0.806
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
02.071
Es Sum Dss C
-1.139-2.464
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
-236.103-239.029-239.056-354.794
Jurs Dpsa 3
116.03968.794868.798668.871
Jurs Fnsa 1
0.834010.898820.900460.9011
Jurs Fnsa 2
-1.25457-1.25686-1.25776-2.38868
Jurs Fnsa 3
-0.19993-0.21505-0.21551-0.21698
Jurs Fpsa 1
0.098890.099530.101170.16598
Jurs Fpsa 2
0.053690.054040.054930.19851
Jurs Fpsa 3
0.015380.015440.015690.01856
Jurs Pnsa 1
266.053268.495268.764442.951
Jurs Pnsa 2
-1268.64-371.352-374.761-375.137
Jurs Pnsa 3
-106.18-64.185-64.2135-64.2246
Jurs Ppsa 1
29.466229.707729.949288.1571
Jurs Ppsa 3
4.585154.60984.646389.85878
Jurs Wnsa 1
235.25578.752180.001280.2184
Jurs Wnsa 2
-109.921-111.664-111.968-673.787
Jurs Wnsa 3
-19.0106-19.1331-19.1574-56.3933
Jurs Wpsa 1
46.82098.779788.865038.86691
Jurs Wpsa 3
1.36621.375331.375895.23608
Num Pi Bonds
0
Tcm Name En
Asarum sagittarioides; Ziziphus jujuba Mill.Przewalsk SageSalvia sppShearer's Pyrrosia Frond; Picrorhiza; Chinese CryptoIepis; Purpleflower Stonecrop; Rustyhair Taxillus; Chuanxiong (WaIIich Ligusticum);Mongolian Ephedra; Danshen; Chinese PyroIa; Toolur; Longbract Cattail Pol len; Purpleflower Holly; Rustyhair Taxillus; Japanese Fleeceflower; Spanish Heath; Dog Rose; Ternate Pinellia; Common Sage; Cassiabarktree Twig; Korean Spruce
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
147.60979.747
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
35
Es Count Ss O
01
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.340
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
48
Num H Donors
35
Admet Alog P98
0.9752.191
Admet Ext Ppb
-5.68453-6.21251
Drug Likeness
0.522
Es Count Aa Ch
35
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
37
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
02
Es Count Dss C
12
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
3
Num Fragments
1
Num Hydrogens
146
Num Ring Bonds
166
Organic Count
1126
Rad Of Gyration
1.887161.887681.889763.568
Shadow Xyfrac
0.584190.683210.68710.68898
Shadow Xzfrac
0.70630.789590.79166
Shadow Yzfrac
0.685890.77124
Strain Energy
15.9815.9943.74
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
02
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
154.027358.069
Molecular Sasa
301.931521.051
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.28869.388049.390819.49244
Shadow Ylength
10.24036.68896.719396.72471
Shadow Zlength
3.400013.400073.400094.67672
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
34
Isomeric Smiles
C1=CC(=C(C=C1C(=O)O)O)O
Molecular Savol
269.785467.201
Molecule Weight
154.12|154.13
Num Atom Classes
1126
Num Bridge Bonds
0
Num H Acceptors
48
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.27467-6.00088
Admet Solubility
-0.633-3.392
Canonical Smiles
C1=CC(=C(C=C1C(=O)O)O)O
Herb Alias Names
3,4-DIHYDROXYBENZOIC ACIDprotocatechuic acid99-50-3Protocatehuic acid4-Carboxy-1,2-dihydroxybenzene4,5-Dihydroxybenzoic acidBenzoic acid, 3,4-dihydroxy-protocatechuateMFCD00002509CCRIS 6291
Minimized Energy
-0.9821.4
Molecular Weight
153.020
Molecular Volume
110.78111.13111.47264.1
Molecular Weight
154.12154.12 g/mol358.299
Molecule Formula
C7H5O4|C7H6O4C7H6O4
Num Macro Chains
0
Molecular Formula
C7H5O4-
Molecular Formula
C18H14O8C7H6O4
Molecular Formula
C7H6O4
Num Rotatable Bonds
1
Num Aromatic Bonds
126
Num Aromatic Rings
12
Num Explicit Atoms
1126
Num Explicit Bonds
1128
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
14.0
Num Macro Residues
0
Num Ring Assemblies
12
Num Rotatable Bonds
14
Molecular Polar Sasa
149.995253.868
Num Bridge Head Atoms
0
Num Chain Assemblies
36
Num Meso Stereo Atoms
0
Molecular Solubility
-0.703-3.054
Admet Ext Hepatotoxic
-3.86298-5.71456
Admet Unknown Alog P98
0
Molecular Surface Area
150.4326.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
35
Num Pseudo Stereo Atoms
0
Admet Absorption Level
02
Admet Solubility Level
34
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
48
Molecular Polar Surface Area
144.5277.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.4870.496
Admet Ext Ppb Applicability#Md
12.86399.69043
Fda Maximum Daily Dose (Fdamdd)
0.006
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
11.313212.78
Admet Ext Ppb Applicability#Mdpvalue
0.0088380.958856
Molecular Fractional Polar Surface Area
0.4420.517
Admet Ext Hepatotoxic Applicability#Md
10.61717.80878
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0005110.012166
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0194850.929004
Quantitative Estimate Of Drug Likeness（Qed）
0.522