Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 3Target: 12Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1954
- Core Entity Id
- 5361
- Source Entity Count
- 1
- Preferred Name
- Danshensu
- Name En
- Pubchem Id
- 11600642
- Smiles Canonical
- O=C(O)[C@@H](O)Cc1ccc(O)c(O)c1
- Molecular Formula
- C9H10O5
- Molecular Weight
- 198.1740
- Inchikey
- PAFLSMZLRSPALU-MRVPVSSYSA-N
- Inchi
- InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)
- Isomeric Smiles
- C1=CC(=C(C=C1CC(C(=O)O)O)O)O
- Cas Id
- 76822-21-4
- Ob Score
- 36.9148
- Mol Logp
- 0.0858
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5160
- Polar Surface Area
- 97.9900
- Molecular Volume
- 151.9400
- Alogp
- 0.6790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid.
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid.
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-3-(3,4-dihydroxyphenyl)propanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-hydroxy-3-(3,4-dihydroxyphenyl)propanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Danshensu
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Danshensu
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Danshensu
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
danshensu
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丹蔘(鼠尾草)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
夏枯草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Prunella vulgaris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Salvia spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Rac)-Salvianic acid A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Rac)-Salvianic acid A
Role
alias
Source
HERB_v2
Preferred
No
Name
23028-17-3
Role
alias
Source
HERB_v2
Preferred
No
Name
23028-17-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydroxyphenyllactic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxyphenyllactic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-dihydroxyphenyl)lactic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-dihydroxyphenyl)lactic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4GF33A5PAJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
4GF33A5PAJ
Role
alias
Source
HERB_v2
Preferred
No
Name
76822-21-4
Role
alias
Source
HERB_v2
Preferred
No
Name
76822-21-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenepropanoic acid, alpha,3,4-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanoic acid, alpha,3,4-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:17807
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:17807
Role
alias
Source
HERB_v2
Preferred
No
Name
DS-182
Role
alias
Source
itcmdb_public
Preferred
No
Name
DS-182
Role
alias
Source
HERB_v2
Preferred
No
Name
Dan shen suan A
Role
alias
Source
HERB_v2
Preferred
No
Name
Dan shen suan A
Role
alias
Source
itcmdb_public
Preferred
No
Name
NA8H56YM3K
Role
alias
Source
HERB_v2
Preferred
No
Name
NA8H56YM3K
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salianic acid A
Role
alias
Source
HERB_v2
Preferred
No
Name
Salianic acid A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salvianic acid A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salvianic acid A
Role
alias
Source
HERB_v2
Preferred
No
Name
Sodium Danshensu
Role
alias
Source
HERB_v2
Preferred
No
Name
Sodium Danshensu
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4GF33A5PAJ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4GF33A5PAJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
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
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
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
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
(2S)-3-(3,4-Dihydroxyphenyl)-2-Hydroxypropanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2s)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(S)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-3-(3,4-dihydroxyphenyl) lactic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
42085-50-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanoic acid, alpha,3,4-trihydroxy-, (aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID30117418
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90194927
Role
alias
Source
HERB_v2
Preferred
No
Name
PD132193
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5691448
Role
alias
Source
HERB_v2
Preferred
No
Name
d(+)-(3,4-Dihydroxyphenyl) lactic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
tanshinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Hydroxygydrocaffeic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
迷迭香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MI DIE XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rosemary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
丹参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Danshen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
salvianic acid a;danshensu
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxy-propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)lactic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dihydroxyphenyllactic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AC-7985
Role
alias
Source
TCMBank
Preferred
No
Name
ACN-035342
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-24202
Role
alias
Source
TCMBank
Preferred
No
Name
AK119798
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006328573
Role
alias
Source
TCMBank
Preferred
No
Name
AN-8468
Role
alias
Source
TCMBank
Preferred
No
Name
BC251342
Role
alias
Source
TCMBank
Preferred
No
Name
BG01512207
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenepropanoic acid, alpha,3,4-trihydroxy-, (alphaR)-
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:71572
Role
alias
Source
TCMBank
Preferred
No
Name
CS-5614
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60469215
Role
alias
Source
TCMBank
Preferred
No
Name
FCH869720
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0696736
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N1913
Role
alias
Source
TCMBank
Preferred
No
Name
I14-53224
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000R2J
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD09038703
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-027-836-277
Role
alias
Source
TCMBank
Preferred
No
Name
SC-96866
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL18469325
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-NA8H56YM3K component PAFLSMZLRSPALU-MRVPVSSYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
W-203757
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC895535
Role
alias
Source
TCMBank
Preferred
No
Name
r-(+)-beta-(3,4-dihydroxyphenyl)-lactic acid
Role
alias
Source
TCMBank
Preferred
No
Name
s4741
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid.2-hydroxy-3-(3,4-dihydroxyphenyl)propanoic acid丹蔘(鼠尾草)夏枯草Prunella vulgarisSalvia spp(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid(R)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid(Rac)-Salvianic acid A23028-17-33,4-Dihydroxyphenyllactic acid3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid3-(3,4-dihydroxyphenyl)lactic acid4GF33A5PAJ76822-21-4Benzenepropanoic acid, alpha,3,4-trihydroxy-CHEBI:17807DS-182Dan shen suan ANA8H56YM3KSalianic acid ASalvianic acid ASodium DanshensuUNII-4GF33A5PAJ2.清热药(64-64)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinalheat-clearing medicinal1.清热泻火药(13-13)2.活血调经药(11-11)blood-activating menstruationregulating medicinalheat-clearing and fire-purging medicinal(2S)-3-(3,4-Dihydroxyphenyl)-2-Hydroxypropanoic Acid(S)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid(s)-3-(3,4-dihydroxyphenyl) lactic acid42085-50-7Benzenepropanoic acid, alpha,3,4-trihydroxy-, (aS)-DTXCID30117418DTXSID90194927PD132193SCHEMBL5691448d(+)-(3,4-Dihydroxyphenyl) lactic acidtanshinolalpha-Hydroxygydrocaffeic acid迷迭香MI DIE XIANGRosemary丹参DAN SHENDanshensalvianic acid a;danshensu(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxy-propionic acid(2R)-3-(3,4-dihydroxyphenyl)lactic acidAC-7985ACN-035342AJ-24202AK119798AKOS006328573AN-8468BC251342BG01512207Benzenepropanoic acid, alpha,3,4-trihydroxy-, (alphaR)-CHEBI:71572CS-5614DTXSID60469215FCH869720FT-0696736HY-N1913I14-53224KS-00000R2JMFCD09038703MolPort-027-836-277SC-96866SCHEMBL18469325UNII-NA8H56YM3K component PAFLSMZLRSPALU-MRVPVSSYSA-NW-203757ZINC895535r-(+)-beta-(3,4-dihydroxyphenyl)-lactic acids4741
Cross References
Trusted external identifiers retained for this final record.
Cas
76822-21-442085-50-7
Hit
C0821
Herb
HBIN005732HBIN022650HBIN006614HBIN042898
Npass
NPC117193NPC63126NPC263994
Tcmid
10171312024629
Tcmsp
MOL007134MOL007072
Sym Map
SMIT00680SMIT08582
Tcm Id
1566920651862218039198841988522299
Pub Chem
11600642152463439435179536
Tcmbank
TCMBANKIN017144TCMBANKIN032749TCMBANKIN003851TCMBANKIN022115TCMBANKIN012904TCMBANKIN055592TCMBANKIN058157
Etcm Ingredient
2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid.alpha-Hydroxygydrocaffeic acid
Itcmdb Generated
ITX-INGREDIENT-0998FD666F43ITX-INGREDIENT-64128ECD3926ITX-INGREDIENT-6DFEF165076AITX-INGREDIENT-02926D73E7F0ITX-INGREDIENT-378AFD170273ITX-INGREDIENT-8007372B3571ITX-INGREDIENT-B2C5A9EE38E0ITX-INGREDIENT-34CD2490B88E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.182
Jx
2.67639
Jy
2.81016
Bic
0.76308
Cic
0.62534
Phi
3.3168
Sic
0.83575
Log D
-0.793
Sc 0
14
Sc 1
14
Sc 2
19
Type
Blood ingredients,Other ingredients,Metabolic ingredients
Alog P
0.679
Chi 0
10.7152
Chi 1
6.5029
Chi 2
6.09064
In Ch I
InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1
Mol Wt
198.174
Pmi X
38.168438.1689
Cas Id
76822-21-4
Energy
15.8717.14
Sc 3 C
5
Sc 3 P
21
Smiles
C(O[H])(=O)[C@@]([H])(O[H])C([H])([H])c1c([H])c([H])c(O[H])c(O[H])c1[H]c1([H])c(O[H])c(O[H])c([H])c(C([H])([H])[C@@]([H])(C(O[H])=O)O[H])c1[H]
Zagreb
66
37 Flag
37
Chi 3 C
1.24456
Chi 3 P
4.54996
Chi V 0
7.21361
Chi V 1
3.92165
Chi V 2
2.88122
C Count
9
Kappa 1
12.0714
Kappa 2
5.18559
Kappa 3
3.59183
Mol Log P
0.08579999999999954
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
46.846
Chi 3 Ch
0
Dipole X
-1.652644.7249
Dipole Y
-0.82094.5016
Dipole Z
-1.02683-1.02721
Iac Mean
1.52836
In Ch Ikey
PAFLSMZLRSPALU-MRVPVSSYSA-NPAFLSMZLRSPALU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.9147558236.915
Suppress
0
Tcm Name
丹蔘(鼠尾草)夏枯草
Admet Bbb
-1.535
Chi V 3 C
0.39094
Chi V 3 P
1.75393
Es Sum D O
10.293
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
1
Hbd Count
3
Iac Total
36.6809
Jurs Rasa
0.350330.35156
Jurs Rncg
0.20714
Jurs Rncs
7.191177.32434
Jurs Rpcg
0.4481
Jurs Rpcs
3.463343.57157
Jurs Rpsa
0.648430.64966
Jurs Sasa
353.666357.928
Jurs Tasa
123.903125.835
Jurs Tpsa
229.763232.093
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
54.936554.9405
Shadow Xz
36.88336.8919
Shadow Yz
19.720119.7355
Shadow Nu
2.789892.79227
Tcm Name2
MI DIE XIANG
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/夏枯草/structure/2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid..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/danshensu.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.904084.90446
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
35.432
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8086
Kappa 2 Am
4.29615
Kappa 3 Am
2.87778
Num Hdonors
4
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
3.876
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.173
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.322
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
-246.428-251.173
Jurs Dpsa 3
83.015483.8648
Jurs Fnsa 1
0.848390.85087
Jurs Fnsa 2
-1.56568-1.57026
Jurs Fnsa 3
-0.21924-0.21926
Jurs Fpsa 1
0.149120.1516
Jurs Fpsa 2
0.09570.09729
Jurs Fpsa 3
0.015070.01547
Jurs Pnsa 1
300.047304.551
Jurs Pnsa 2
-553.727-562.039
Jurs Pnsa 3
-77.5417-78.4706
Jurs Ppsa 1
53.377353.6188
Jurs Ppsa 3
5.394145.47375
Jurs Wnsa 1
106.116109.007
Jurs Wnsa 2
-195.834-201.169
Jurs Wnsa 3
-27.4238-28.0868
Jurs Wpsa 1
18.963119.1052
Jurs Wpsa 3
1.930711.93588
Num Pi Bonds
0
Tcm Name En
Prunella vulgarisSalvia spp
Level1 Name
2.清热药(64-64)8.活血化瘀药(33-33)
Level2 Name
1.清热泻火药(13-13)2.活血调经药(11-11)
Admet Psa 2 D
100.562
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
4
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.108
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.502
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
4
Admet Alog P98
0.679
Admet Ext Ppb
-9.77163
Drug Likeness
0.516
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.462322.46233
Shadow Xyfrac
0.71464
Shadow Xzfrac
0.716660.71742
Shadow Yzfrac
0.71625
Strain Energy
16.5316.65
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
198.053
Molecular Sasa
356.718
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.982511.9827
Shadow Ylength
6.415366.4157
Shadow Zlength
4.291394.29497
Level1 Name En
blood-activating and stasis-resolving medicinalheat-clearing medicinal
Level2 Name En
blood-activating menstruationregulating medicinalheat-clearing and fire-purging medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1CC(C(=O)O)O)O)OC1=CC(=C(C=C1C[C@H](C(=O)O)O)O)O
Molecular Savol
316.077
Molecule Weight
198.19
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.60913
Admet Solubility
-0.345
Canonical Smiles
C1=CC(=C(C=C1CC(C(=O)O)O)O)O
Herb Alias Names
23028-17-33-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid3,4-Dihydroxyphenyllactic acid(Rac)-Salvianic acid A3-(3,4-dihydroxyphenyl)lactic acidBenzenepropanoic acid, alpha,3,4-trihydroxy-NA8H56YM3KCHEBI:17807Sodium Danshensu
Minimized Energy
-0.660.49
Molecular Weight
198.050
Molecular Volume
151.94152.63
Molecular Weight
198.173
Molecule Formula
C9H10O5|C9H9O5
Num Macro Chains
0
Molecular Formula
C9H10O5
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
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
185.497
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.079
Admet Ext Hepatotoxic
-4.26755
Admet Unknown Alog P98
0
Molecular Surface Area
196.53
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
97.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.52
Admet Ext Ppb Applicability#Md
10.056
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.634
Admet Ext Ppb Applicability#Mdpvalue
0.890919
Molecular Fractional Polar Surface Area
0.498
Admet Ext Hepatotoxic Applicability#Md
8.06295
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.868908
Quantitative Estimate Of Drug Likeness（Qed）
0.388