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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Reference: 2Target: 12Links: 20
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8551
- Core Entity Id
- 12674
- Source Entity Count
- 1
- Preferred Name
- Usnic acid
- Name En
- Pubchem Id
- 442614
- Smiles Canonical
- CC1=C(C(=C2C(=C1O)C3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O
- Molecular Formula
- C18H16O7
- Molecular Weight
- 344.3190
- Inchikey
- CUCUKLJLRRAKFN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3
- Isomeric Smiles
- CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O
- Cas Id
- Ob Score
- 5.3566
- Mol Logp
- -0.5414
- Num H Donors
- 2
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2910
- Polar Surface Area
- 117.9600
- Molecular Volume
- 268.2200
- Alogp
- -0.0900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Usnic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-usnic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-usnic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-O-Methyl leucopelargonidin-3-mono-glucofuranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-O-Methyl leucopelargonidin-3-mono-glucofuranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-o-methyl leucopelargonidin-3-mono-glucofuranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-o-methyl leucopelargonidin-3-mono-glucofuranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
USNIC ACID
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Usnic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Usnic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
山矾根; 山矾叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
松萝; 环节松萝; 松萝 L; 太白花; 金刷把
Role
TCM_name
Source
TCMBank
Preferred
No
Name
纵卷石蕊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN FAN YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SONG LUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZONG JUAN SHI RUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Caudate SweetIeaf Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Long Usnea Filament
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Usniacin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Usniacin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Usnic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Usnic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9bR)-2,6-diacetyl-1,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-3(9bH)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(9bR)-2,6-diacetyl-1,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-3(9bH)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Usnic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Usnic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3(2H,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3(2H,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
125-46-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
125-46-2
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-(S)-usnate
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-(S)-usnate
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-o-methyl leucopelargonidin-3-mono-gluco-furanoside
Role
alias
Source
TCMBank
Preferred
No
Name
7562-61-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
7562-61-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:122
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:122
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Usnic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Usnic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00016878
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00016878
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 8517
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 8517
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC5890
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC5890
Role
alias
Source
HERB_v2
Preferred
No
Name
USNIC ACID, L-
Role
alias
Source
HERB_v2
Preferred
No
Name
USNIC ACID, L-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Usno
Role
alias
Source
itcmdb_public
Preferred
No
Name
Usno
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Usnic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-Usnic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
usnicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-usnic acid7-O-Methyl leucopelargonidin-3-mono-glucofuranoside山矾根; 山矾叶松萝; 环节松萝; 松萝 L; 太白花; 金刷把纵卷石蕊SHAN FAN YESONG LUOZONG JUAN SHI RUICaudate SweetIeaf LeafLong Usnea Filament(+)-Usniacin(9bR)-2,6-diacetyl-1,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-3(9bH)-one(S)-Usnic acid1,3(2H,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-125-46-27-Hydroxy-(S)-usnate7-o-methyl leucopelargonidin-3-mono-gluco-furanoside7562-61-0CHEBI:122L-Usnic acidMFCD00016878NSC 8517NSC5890USNIC ACID, L-Usnod-Usnic acidusnicacid
Cross References
Trusted external identifiers retained for this final record.
Cas
125-46-2
Hit
C0631
Herb
HBIN013411HBIN047633HBIN047634HBIN047635HBIN047636
Npass
NPC111201NPC164697NPC63059NPC82920
Tcmid
145442226522266232533165133045
Tcmsp
MOL008453
Sym Map
SMIT09743
Tcm Id
157811578224925032
Pub Chem
4426144781255319702564698044035
Tcmbank
TCMBANKIN003980TCMBANKIN012584TCMBANKIN056613TCMBANKIN057520TCMBANKIN059682TCMBANKIN059683
Etcm Ingredient
7-O-Methyl leucopelargonidin-3-mono-glucofuranosideUSNIC ACID
Itcmdb Generated
ITX-INGREDIENT-62BD34CC5A90ITX-INGREDIENT-9C3821E93830ITX-INGREDIENT-AABC0EF2BEE7ITX-INGREDIENT-DE619DF125CD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.433274.1959
Jx
1.613822.33211
Jy
1.724432.43983
Bic
0.669340.77812
Cic
0.848481.21058
Phi
3.647157.09429
Sic
0.739310.83179
Log D
-0.0911.224
Sc 0
2533
Sc 1
2736
Sc 2
4453
Type
Other ingredients
Alog P
-0.091.084
Chi 0
18.842423.8611
Chi 1
11.528515.7436
Chi 2
11.7114.502
In Ch I
InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11-,18-/m0/s1InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1InChI=1S/C22H26O11/c1-30-11-6-12(25)15-14(7-11)31-19(9-2-4-10(24)5-3-9)21(16(15)27)33-22-18(29)17(28)20(32-22)13(26)8-23/h2-7,13,16-29H,8H2,1H3/t13?,16?,17-,18-,19?,20-,21?,22+/m0/s1
Mol Wt
344.3190000000001466.4390000000001
Pmi X
172.875656.412
Energy
49.2375.15
Sc 3 C
1416
Sc 3 P
6674
Smiles
CC1=C(C(=C2C(=C1O)C3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)OCC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)OCOC1=CC(=C2C(C(C(OC2=C1)C3=CC=C(C=C3)O)OC4C(C(C(O4)C(CO)O)O)O)O)Oc1(OC([H])([H])[H])c([H])c(O[C@@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])[C@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])([C@@]([H])(C([H])([H])O[H])O[H])O3)[C@@]4([H])O[H])c4c(O[H])c1[H]c1(O[H])c(C([H])([H])[H])c(O[H])c([C@]2(C([H])([H])[H])C(O3)=C([H])C(=O)[C@@]([H])(C(=O)C([H])([H])[H])C2=O)c3c1C(C([H])([H])[H])=O
Zagreb
142178
Chi 3 C
2.560912.84147
Chi 3 P
10.353912.9662
Chi V 0
14.090417.5535
Chi V 1
10.25297.61533
Chi V 2
6.503457.93404
Kappa 1
19.753126.0741
Kappa 2
10.94776.55785
Kappa 3
2.666665.25931
Mol Log P
-0.54140000000000081.4998199999999992.12662
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
109.54888.048
Chi 3 Ch
0
Dipole X
2.549393.43311
Dipole Y
-1.193235.03063
Dipole Z
0.249662.19722
Iac Mean
1.486571.50344
In Ch Ikey
CUCUKLJLRRAKFN-UHFFFAOYSA-NCUCUKLJLRRAKFN-VOJFVSQTSA-NUGEUWLVZTTYEDQ-DJAVDOCOSA-NWEYVVCKOOFYHRW-GOSISDBHSA-N
Is Chiral
0
Ob Score
5.3566096585.356615.357
Suppress
0
Tcm Name
山矾根; 山矾叶松萝; 环节松萝; 松萝 L; 太白花; 金刷把纵卷石蕊
Chi V 3 C
1.067251.3283
Chi V 3 P
4.91445.82451
Es Sum D O
048.84
Es Sum T N
0
E Adj Equ
387.396529.358
E Adj Mag
568.43713.16
Hba Count
45
Hbd Count
27
Iac Total
60.949588.7033
Jurs Rasa
0.532020.60533
Jurs Rncg
0.093380.15679
Jurs Rncs
4.132784.76295
Jurs Rpcg
0.125470.12622
Jurs Rpcs
0.579221.12129
Jurs Rpsa
0.394660.46797
Jurs Sasa
493.56632.384
Jurs Tasa
298.768336.446
Jurs Tpsa
194.792295.938
Num Atoms
2533
Num Bonds
2736
Num Rings
34
Shadow Xy
121.16589.6475
Shadow Xz
49.184550.1844
Shadow Yz
34.164945.7096
Shadow Nu
2.432543.11346
Tcm Name2
SHAN FAN YESONG LUOZONG JUAN SHI RUI
V Adj Equ
265.211382.52
V Adj Mag
310.764444.235
Mol2 Path
/TCM_database/2003_3d_all/5741.mol2/TCM_database/2003_3d_all/8767.mol2/TCM_database/2007_3d_all/22281.mol2
Reference
4, 660, 65850276
Chi V 3 Ch
0
Dipole Mag
4.24715.64526
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
20.71970.834
Es Sum Ss O
22.4435.559
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.346524.1349
Kappa 2 Am
5.256329.70011
Kappa 3 Am
2.032264.53703
Num Hdonors
237
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
23
Num Rings7
0
Num Rings8
0
Es Count D O
04
Es Count T N
0
Es Sum Aa Ch
08.708
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.1970.641
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
01.044
Es Sum Dss C
-2.6390
Es Sum S Ch3
1.4075.166
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-252.704-301.305
Jurs Dpsa 3
130.63872.9137
Jurs Fnsa 1
0.69980.80523
Jurs Fnsa 2
-1.84937-2.94885
Jurs Fnsa 3
-0.13221-0.18144
Jurs Fpsa 1
0.194760.30019
Jurs Fpsa 2
0.270770.44706
Jurs Fpsa 3
0.015520.02514
Jurs Pnsa 1
397.432442.544
Jurs Pnsa 2
-1864.8-912.771
Jurs Pnsa 3
-114.734-65.2488
Jurs Ppsa 1
189.8496.1274
Jurs Ppsa 3
15.90347.66484
Jurs Wnsa 1
196.156279.858
Jurs Wnsa 2
-1179.27-450.507
Jurs Wnsa 3
-32.2042-72.5562
Jurs Wpsa 1
120.05147.4446
Jurs Wpsa 3
10.0573.78305
Num Pi Bonds
0
Tcm Name En
Caudate SweetIeaf LeafLong Usnea Filament
Admet Psa 2 D
119.764181.428
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
27
Es Count Ss O
14
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.7130
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.489-11.157
Es Sum Sss Nh
0
Es Sum Ssss C
-1.5910
Es Sum Ssss N
0
Nplus O Count
117
Num H Donors
27
Admet Alog P98
-0.091.084
Admet Ext Ppb
-14.1553-6.319
Drug Likeness
0.2910.5550.616
Es Count Aa Ch
06
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
01
Es Count Dss C
05
Es Count S Ch3
14
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
117
Num Fragments
1
Num Hydrogens
1626
Num Ring Bonds
1522
Organic Count
2533
Rad Of Gyration
2.751533.77138
Shadow Xyfrac
0.602030.67246
Shadow Xzfrac
0.594360.71452
Shadow Yzfrac
0.62340.70712
Strain Energy
27.7243.46
Es Count Ss Ch2
01
Es Count Ss Nh2
0
Es Count Sss Ch
18
Es Count Sss Nh
0
Es Count Ssss C
01
Es Count Ssss N
0
Molecular Mass
344.09466.148
Molecular Sasa
488.676638.374
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.187914.7876
Shadow Ylength
13.619.39623
Shadow Zlength
4.749555.83252
Admet Bbb Level
4
Isomeric Smiles
CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)OCC1=C(C(=C2C(=C1O)[C@@]3(C(=CC(=O)[C@@H](C3=O)C(=O)C)O2)C)C(=O)C)OCC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)OCOC1=CC(=C2C(C(C(OC2=C1)C3=CC=C(C=C3)O)O[C@@H]4[C@H]([C@@H]([C@@H](O4)C(CO)O)O)O)O)O
Molecular Savol
434.492559.807
Molecule Weight
344.34
Num Atom Classes
2531
Num Bridge Bonds
0
Num H Acceptors
117
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.13488-4.96238
Admet Solubility
-2.841-2.85
Canonical Smiles
CC1=C(C(=C2C(=C1O)C3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)OCC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)OCOC1=CC(=C2C(C(C(OC2=C1)C3=CC=C(C=C3)O)OC4C(C(C(O4)C(CO)O)O)O)O)O
Minimized Energy
21.5131.69
Molecular Weight
344.090466.150
Molecular Volume
268.22353.97
Molecular Weight
344.3 g/mol344.315344.32466.435
Num Macro Chains
0
Molecular Formula
C18H16O7C22H26O11
Molecular Formula
C18H16O7C22H26O11
Molecular Formula
C18H16O7C22H26O11
Num Rotatable Bonds
26
Num Aromatic Bonds
126
Num Aromatic Rings
12
Num Explicit Atoms
2533
Num Explicit Bonds
2736
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
13
Num Rotatable Bonds
26
Molecular Polar Sasa
201.042289.285
Num Bridge Head Atoms
0
Num Chain Assemblies
89
Num Meso Stereo Atoms
0
Molecular Solubility
-1.957-2.986
Admet Ext Hepatotoxic
-4.425051.29805
Admet Unknown Alog P98
0
Molecular Surface Area
336.87433.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
27
Num Pseudo Stereo Atoms
0
Admet Absorption Level
03
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
117
Molecular Polar Surface Area
117.96178.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.4110.453
Admet Ext Ppb Applicability#Md
11.071511.5191
Fda Maximum Daily Dose (Fdamdd)
0.0040.126
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
13.480616.4373
Admet Ext Ppb Applicability#Mdpvalue
0.2405520.449609
Molecular Fractional Polar Surface Area
0.350.411
Admet Ext Hepatotoxic Applicability#Md
10.253112.3196
Admet Ext Cyp2 D6 Applicability#Mdpvalue
00.000096
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000420.050432
Quantitative Estimate Of Drug Likeness（Qed）
0.2910.616