Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 9Target: 12Links: 33
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33372
- Core Entity Id
- 40286
- Source Entity Count
- 1
- Preferred Name
- Sinapic acid
- Name En
- Pubchem Id
- 1549091
- Smiles Canonical
- COc1cc(/C=C/C(=O)O)cc(OC)c1O
- Molecular Formula
- C11H12O5
- Molecular Weight
- 224.2120
- Inchikey
- PCMORTLOPMLEFB-ONEGZZNKSA-N
- Inchi
- InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O
- Cas Id
- 530-59-6
- Ob Score
- 26.9656
- Mol Logp
- 1.5072
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7580
- Polar Surface Area
- 75.9800
- Molecular Volume
- 172.5200
- Alogp
- 1.6520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sinapinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sinapic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sinapic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sinapic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sinapic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sinapic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sinapinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sinapinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sinapinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sinapinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sinapinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
地梢瓜;茴香茎叶;家独行菜;芥子;老鼠瓜;黎檬根;黎檬叶;南方欧石南;柠檬;柠檬皮;欧细辛;葡萄;似紫檀;荨麻;洋葱;野芥;异株荨麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
葶苈子;厚朴;升麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI SHAO GUA; HUI XIANG JING YE; JIA DU XING CAI; JIE ZI; LAO SHU GUA; LI MENG GEN; LI MENG YE; NAN FANG OU SHI NAN; NING MENG; NING MENG PI; OU XI XIN; PU TAO II; SI ZI TAN; QIAN MA; YANG CONG; YE JIE; YI ZHU QIAN MA;YI ZHU; Occurs in many plants
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Descurainia sophia;Cimicifuga foetida
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BastardtoadfIaxIike SwaIIowwort; Fennel Stem and Leaf; Garden Cress; India Mustard Seed; Common Caper; Lemonlike Citrus Root; LemonlikeCitrus Leaf; Spanish Heath; Lemon; Lemon Pericarp; Asarabacca; European Grape; Sandalwood Padauk; HempIeaf NettIe; Common Onion; WildCabbage ; Dioecious Nettle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
TING LI ZI;Rhizoma Cimicifugae;Magnolia officinalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(3,5-dimethoxy-4-oxidanyl-phenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-Sinapic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Sinapic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-Dimethoxy-4-hydroxycinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dimethoxy-4-hydroxycinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dimethoxy-4-hydroxycinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dimethoxy-4-hydroxycinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3,5-Dimethoxy-4-hydroxyphenyl)acrylate
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-3,5-dimethoxy-cinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-3,5-dimethoxycinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-3,5-dimethoxycinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-3,5-dimethoxycinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
49508_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
530-59-6
Role
alias
Source
HERB_v2
Preferred
No
Name
530-59-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
530-59-6
Role
alias
Source
TCMBank
Preferred
No
Name
7362-37-0
Role
alias
Source
HERB_v2
Preferred
No
Name
7362-37-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
7362-37-0
Role
alias
Source
TCMBank
Preferred
No
Name
85429_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
A829376
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NUT1R
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS024970
Role
alias
Source
TCMBank
Preferred
No
Name
C00482
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15714
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:30023
Role
alias
Source
TCMBank
Preferred
No
Name
CINNAMIC ACID,3,5-DIMETHOXY,4-HYDROXY
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamic acid, 4-hydroxy-3,5-dimethoxy-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
D7927_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-487-3
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001066354
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 59261
Role
alias
Source
TCMBank
Preferred
No
Name
SINAPIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
SINAPIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
SINAPINATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
SINAPINATE
Role
alias
Source
HERB_v2
Preferred
No
Name
SINAPINATE
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000471879
Role
alias
Source
TCMBank
Preferred
No
Name
ST5308240
Role
alias
Source
TCMBank
Preferred
No
Name
SXX
Role
alias
Source
TCMBank
Preferred
No
Name
Sinapate
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinapate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinapinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinapinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Synapoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
ZB005508
Role
alias
Source
TCMBank
Preferred
No
Name
sinapicacid
Role
alias
Source
TCMBank
Preferred
No
Name
trans-sinapate
Role
alias
Source
TCMBank
Preferred
No
Name
trans-sinapic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-sinapic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.止咳平喘药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
SNPA
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Sinapinic Acid地梢瓜;茴香茎叶;家独行菜;芥子;老鼠瓜;黎檬根;黎檬叶;南方欧石南;柠檬;柠檬皮;欧细辛;葡萄;似紫檀;荨麻;洋葱;野芥;异株荨麻葶苈子;厚朴;升麻DI SHAO GUA; HUI XIANG JING YE; JIA DU XING CAI; JIE ZI; LAO SHU GUA; LI MENG GEN; LI MENG YE; NAN FANG OU SHI NAN; NING MENG; NING MENG PI; OU XI XIN; PU TAO II; SI ZI TAN; QIAN MA; YANG CONG; YE JIE; YI ZHU QIAN MA;YI ZHU; Occurs in many plantsDescurainia sophia;Cimicifuga foetidaBastardtoadfIaxIike SwaIIowwort; Fennel Stem and Leaf; Garden Cress; India Mustard Seed; Common Caper; Lemonlike Citrus Root; LemonlikeCitrus Leaf; Spanish Heath; Lemon; Lemon Pericarp; Asarabacca; European Grape; Sandalwood Padauk; HempIeaf NettIe; Common Onion; WildCabbage ; Dioecious NettleTING LI ZI;Rhizoma Cimicifugae;Magnolia officinalis(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic acid(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid(E)-3-(3,5-dimethoxy-4-oxidanyl-phenyl)prop-2-enoate(E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylic acid(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate(E)-Sinapic acid(Z)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylic acid(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid2-Propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (E)-2-propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (2E)-3,5-Dimethoxy-4-hydroxycinnamic acid3,5-dimethoxy-4-hydroxycinnamate3-(3,5-Dimethoxy-4-hydroxyphenyl)acrylate3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic acid3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid4-Hydroxy-3,5-dimethoxy-cinnamic acid4-Hydroxy-3,5-dimethoxycinnamic acid4-hydroxy-3,5-dimethoxycinnamate49508_FLUKA530-59-67362-37-085429_FLUKAA829376AC1NUT1RAIDS024970C00482CHEBI:15714CHEBI:30023CINNAMIC ACID,3,5-DIMETHOXY,4-HYDROXYCinnamic acid, 4-hydroxy-3,5-dimethoxy-, (E)-D7927_SIGMAEINECS 208-487-3InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3MLS001066354NSC 59261SINAPINATESMR000471879ST5308240SXXSinapateSynapoic acidZB005508sinapicacidtrans-sinapatetrans-sinapic acid9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)SNPA
Cross References
Trusted external identifiers retained for this final record.
Cas
530-59-6
Hit
C0407
Herb
HBIN044062HBIN044068
Npass
NPC119090NPC300326
Tcmid
1989623139
Tcmsp
MOL002152MOL003921
Sym Map
SMIT00488SMIT05922SMIT17717
Tcm Id
11623136371502615027171072069420695948
Pub Chem
1549091637775
Tcmbank
TCMBANKIN006711TCMBANKIN047553TCMBANKIN057249TCMBANKIN057851TCMBANKIN008008
Etcm Ingredient
Sinapic acidSinapinic acid
Itcmdb Generated
ITX-INGREDIENT-164595612C84ITX-INGREDIENT-3184995AF69FITX-INGREDIENT-800ED6678D63ITX-INGREDIENT-EB77843497B7ITX-INGREDIENT-E1D9B7765391
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25
Jx
3.02082
Jy
3.20963
Bic
0.73992
Cic
0.75
Phi
4.33027
Sic
0.8125
Log D
0.193
Sc 0
16
Sc 1
16
Sc 2
21
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
1.652
Chi 0
12.1294
Chi 1
7.57891
Chi 2
6.504396.5044
In Ch I
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Mol Wt
224.212
Pmi X
88.673397.605698.037
Cas Id
530-59-6
Energy
15.0715.1822.38
Sc 3 C
5
Sc 3 P
25
Smiles
C(O[H])(=O)\C([H])=C([H])\c1c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c1[H]COC1=CC(=CC(=C1O)OC)C=CC(=O)Oc1([H])c(\C([H])=C([H])/C(O[H])=O)c([H])c(OC([H])([H])[H])c(O[H])c1OC([H])([H])[H]
Zagreb
74
37 Flag
37
Chi 3 C
1.13815
Chi 3 P
4.96032
Chi V 0
8.92857
Chi V 1
4.44146
Chi V 2
2.9456
C Count
11
Kappa 1
14.0625
Kappa 2
6.66666
Kappa 3
4.07679
Mol Log P
1.5072
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
57.755
Chi 3 Ch
0
Dipole X
-2.866271.820342.8675
Dipole Y
-0.06064-2.885670.09334
Dipole Z
-0.00009-0.000160.00062
Iac Mean
1.49724
In Ch Ikey
PCMORTLOPMLEFB-ONEGZZNKSA-N
Is Chiral
0
Ob Score
26.9655945326.96559526.96664.14664.14606264.14606205
Suppress
0
Tcm Name
地梢瓜;茴香茎叶;家独行菜;芥子;老鼠瓜;黎檬根;黎檬叶;南方欧石南;柠檬;柠檬皮;欧细辛;葡萄;似紫檀;荨麻;洋葱;野芥;异株荨麻葶苈子;厚朴;升麻
Admet Bbb
-0.858
Chi V 3 C
0.32268
Chi V 3 P
1.92049
Es Sum D O
10.349
Es Sum T N
0
E Adj Equ
164.849
E Adj Mag
226.477
Hba Count
3
Hbd Count
1
Iac Total
41.923
Jurs Rasa
0.535170.535930.5802
Jurs Rncg
0.20339
Jurs Rncs
8.673768.71735
Jurs Rpcg
0.38918
Jurs Rpcs
3.759893.947894.04188
Jurs Rpsa
0.419790.464060.46482
Jurs Sasa
389.217405.271405.595
Jurs Tasa
216.891217.374225.827
Jurs Tpsa
163.39188.221188.381
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
65.560465.74665.8743
Shadow Xz
32.075732.711132.7248
Shadow Yz
25.055528.188528.2275
Shadow Nu
3.398893.47993.48188
Tcm Name2
DI SHAO GUA; HUI XIANG JING YE; JIA DU XING CAI; JIE ZI; LAO SHU GUA; LI MENG GEN; LI MENG YE; NAN FANG OU SHI NAN; NING MENG; NING MENG PI; OU XI XIN; PU TAO II; SI ZI TAN; QIAN MA; YANG CONG; YE JIE; YI ZHU QIAN MA;YI ZHU; Occurs in many plantsDescurainia sophia;Cimicifuga foetida
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/7730.mol2/TCM_database/6.消食药(8-8)/谷芽/3D/Sinapinic acid.mol2/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/葶苈子/Descurainia sophia/Structure/sinapic acid.mol2
Reference
6, 658, 660
Chi V 3 Ch
0
Dipole Mag
2.867782.868143.41185
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
18.083
Es Sum Ss O
9.847
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.5391
Kappa 2 Am
5.52546
Kappa 3 Am
3.23795
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
3.022
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.903
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.373
Es Sum Dss C
-1.05
Es Sum S Ch3
2.803
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-33.6908-54.0923-56.3477
Jurs Dpsa 3
63.407769.780269.909
Jurs Fnsa 1
0.543280.566730.56946
Jurs Fnsa 2
-0.95136-0.99244-0.99721
Jurs Fnsa 3
-0.13555-0.1455-0.14611
Jurs Fpsa 1
0.430530.433260.45671
Jurs Fpsa 2
0.312730.314720.33175
Jurs Fpsa 3
0.026390.026550.02736
Jurs Pnsa 1
211.454229.682230.971
Jurs Pnsa 2
-370.286-402.205-404.463
Jurs Pnsa 3
-52.7554-59.0117-59.2127
Jurs Ppsa 1
174.623175.59177.763
Jurs Ppsa 3
10.652310.696310.7685
Jurs Wnsa 1
82.301693.083593.6806
Jurs Wnsa 2
-144.122-163.002-164.048
Jurs Wnsa 3
-20.5333-23.9348-23.9972
Jurs Wpsa 1
69.188670.826371.1614
Jurs Wpsa 3
4.146054.334894.36766
Num Pi Bonds
0
Tcm Name En
BastardtoadfIaxIike SwaIIowwort; Fennel Stem and Leaf; Garden Cress; India Mustard Seed; Common Caper; Lemonlike Citrus Root; LemonlikeCitrus Leaf; Spanish Heath; Lemon; Lemon Pericarp; Asarabacca; European Grape; Sandalwood Padauk; HempIeaf NettIe; Common Onion; WildCabbage ; Dioecious NettleTING LI ZI;Rhizoma Cimicifugae;Magnolia officinalis
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
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
1.652
Admet Ext Ppb
2.011
Drug Likeness
0.758
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
2
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
12
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
2.27862.455592.46025
Shadow Xyfrac
0.541340.62293
Shadow Xzfrac
0.812960.81609
Shadow Yzfrac
0.807690.80917
Strain Energy
17.3217.4317.5
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
224.068
Molecular Sasa
407.766
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.558111.83311.8389
Shadow Ylength
10.263610.27859.1056
Shadow Zlength
3.400133.400383.40055
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O
Molecular Savol
361.026
Molecule Weight
224.23
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.85005
Admet Solubility
-1.793
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)O
Herb Alias Names
Sinapinic acid530-59-63,5-Dimethoxy-4-hydroxycinnamic acidtrans-sinapic acid7362-37-0SINAPINATE(E)-Sinapic acid4-Hydroxy-3,5-dimethoxycinnamic acidSinapate
Minimized Energy
-2.254.88
Molecular Weight
224.070
Molecular Volume
172.52174.58
Molecular Weight
224.21
Molecule Formula
C11H12O5
Num Macro Chains
0
Molecular Formula
C11H12O5
Molecular Formula
C11H12O5
Molecular Formula
C11H12O5
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.171
Admet Ext Hepatotoxic
-4.28833
Admet Unknown Alog P98
0
Molecular Surface Area
240.48
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
75.9875.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.31
Admet Ext Ppb Applicability#Md
10.981
Fda Maximum Daily Dose (Fdamdd)
0.055
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.0414
Admet Ext Ppb Applicability#Mdpvalue
0.4966920.496703
Molecular Fractional Polar Surface Area
0.315
Admet Ext Hepatotoxic Applicability#Md
10.4821
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000276
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.02817
Quantitative Estimate Of Drug Likeness（Qed）
0.758