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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: 3Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16019
- Core Entity Id
- 20972
- Source Entity Count
- 1
- Preferred Name
- Cynaropicrin
- Name En
- Pubchem Id
- 119093
- Smiles Canonical
- C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO
- Molecular Formula
- C19H22O6
- Molecular Weight
- 346.3790
- Inchikey
- KHSCYOFDKADJDJ-NQLMQOPMSA-N
- Inchi
- InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1
- Isomeric Smiles
- C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO
- Cas Id
- 35730-78-0
- Ob Score
- 67.5040
- Mol Logp
- 1.0576
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4510
- Polar Surface Area
- 93.0600
- Molecular Volume
- 273.0200
- Alogp
- 1.3810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cynaropicrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cynaropicrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cynaropicrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cynaropicrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cynaropicrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6aR,8S,9aR,9bR)-dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6aR,8S,9aR,9bR)-dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 2-(hydroxymethyl)-, dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4alpha,6aalpha,8beta,9aalpha,9bbeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 2-(hydroxymethyl)-, dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4alpha,6aalpha,8beta,9aalpha,9bbeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
35730-78-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
35730-78-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4038
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4038
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL374146
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL374146
Role
alias
Source
HERB_v2
Preferred
No
Name
Cynaropikrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cynaropikrin
Role
alias
Source
HERB_v2
Preferred
No
Name
M9233789I9
Role
alias
Source
itcmdb_public
Preferred
No
Name
M9233789I9
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-M9233789I9
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-M9233789I9
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Saupirin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
saupirin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 2-(hydroxymethyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
35932-39-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037514609
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9042
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801105900
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC324605
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1711522
Role
alias
Source
HERB_v2
Preferred
No
Name
SESQUITERPENE T-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
安倍菊;菜蓟;刺菜蓟;木香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AN BEI JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Muricate Amberboa*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6aR,8S,9aR,9bR)-dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester2-Propenoic acid, 2-(hydroxymethyl)-, dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4alpha,6aalpha,8beta,9aalpha,9bbeta))-35730-78-0CHEBI:4038CHEMBL374146CynaropikrinM9233789I9UNII-M9233789I9[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoateSaupirin(8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 2-(hydroxymethyl)prop-2-enoate35932-39-9AKOS037514609CHEBI:9042DTXSID801105900NSC324605SCHEMBL1711522SESQUITERPENE T-1安倍菊;菜蓟;刺菜蓟;木香AN BEI JUMuricate Amberboa*
Cross References
Trusted external identifiers retained for this final record.
Cas
35730-78-0
Hit
C0647
Herb
HBIN022473HBIN043230
Npass
NPC38392NPC38777
Tcmid
456419399
Tcmsp
MOL010828
Sym Map
SMIT00797
Tcm Id
1269418038198541985519856221942219522196221975219
Pub Chem
119093181128
Tcmbank
TCMBANKIN000084TCMBANKIN034262TCMBANKIN051767
Etcm Ingredient
Cynaropicrin
Itcmdb Generated
ITX-INGREDIENT-8F2A879DFD24ITX-INGREDIENT-E39A7F522DD2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.56307
Jx
1.89681
Jy
1.98493
Bic
0.70634
Cic
1.08078
Phi
4.63653
Sic
0.76726
Log D
1.381
Sc 0
25
Sc 1
27
Sc 2
41
Type
Other ingredients
Alog P
1.381
Chi 0
18.4637
Chi 1
11.7561
Chi 2
11.1982
In Ch I
InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1
Mol Wt
346.3790000000001
Pmi X
206.175
Cas Id
35730-78-0
Energy
53.11
Sc 3 C
12
Sc 3 P
58
Smiles
C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO
Zagreb
136
Chi 3 C
2.22446
Chi 3 P
10.0201
Chi V 0
13.9413
Chi V 1
8.19642
Chi V 2
6.94743
Kappa 1
19.7531
Kappa 2
7.55264
Kappa 3
3.45303
Mol Log P
1.0576
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
88.987
Chi 3 Ch
0
Dipole X
-3.26996
Dipole Y
1.3459
Dipole Z
-0.63998
Iac Mean
1.41995
In Ch Ikey
KHSCYOFDKADJDJ-NQLMQOPMSA-N
Is Chiral
0
Ob Score
67.50467.50407667.50407647
Suppress
0
Tcm Name
安倍菊;菜蓟;刺菜蓟;木香
Admet Bbb
-1.216
Chi V 3 C
1.14896
Chi V 3 P
5.50866
Es Sum D O
24.174
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
4
Hbd Count
2
Iac Total
66.7378
Jurs Rasa
0.62248
Jurs Rncg
0.1609
Jurs Rncs
7.58588
Jurs Rpcg
0.28417
Jurs Rpcs
1.57859
Jurs Rpsa
0.37751
Jurs Sasa
520.312
Jurs Tasa
323.887
Jurs Tpsa
196.426
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
90.5001
Shadow Xz
57.9783
Shadow Yz
40.9704
Shadow Nu
2.69458
Tcm Name2
AN BEI JU
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/1866.mol2
Reference
661, 4416
Chi V 3 Ch
0
Dipole Mag
3.59355
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
19.242
Es Sum Ss O
11.032
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.9468
Kappa 2 Am
6.45871
Kappa 3 Am
2.84938
Num Hdonors
2
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
15.333
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.334
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
-333.854
Jurs Dpsa 3
87.9006
Jurs Fnsa 1
0.82082
Jurs Fnsa 2
-1.99686
Jurs Fnsa 3
-0.15177
Jurs Fpsa 1
0.17917
Jurs Fpsa 2
0.18323
Jurs Fpsa 3
0.01717
Jurs Pnsa 1
427.083
Jurs Pnsa 2
-1038.99
Jurs Pnsa 3
-78.9656
Jurs Ppsa 1
93.2291
Jurs Ppsa 3
8.93499
Jurs Wnsa 1
222.217
Jurs Wnsa 2
-540.599
Jurs Wnsa 3
-41.0868
Jurs Wpsa 1
48.5083
Jurs Wpsa 3
4.64899
Num Pi Bonds
0
Tcm Name En
Muricate Amberboa*
Admet Psa 2 D
94.092
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
0.271
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.889
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
1.381
Admet Ext Ppb
-1.06919
Drug Likeness
0.451
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
4
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
6
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
6
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
15
Organic Count
25
Rad Of Gyration
3.23662
Shadow Xyfrac
0.55574
Shadow Xzfrac
0.71718
Shadow Yzfrac
0.67793
Strain Energy
15.83
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
346.142
Molecular Sasa
513.355
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7592
Shadow Ylength
11.0334
Shadow Zlength
5.47737
Admet Bbb Level
3
Isomeric Smiles
C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO
Molecular Savol
448.864
Molecule Weight
346.41
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.85858
Admet Solubility
-2.635
Canonical Smiles
C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO
Herb Alias Names
35730-78-0Cynaropikrin2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6aR,8S,9aR,9bR)-dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno(4,5-b)furan-4-yl esterCHEBI:4038CHEMBL374146M9233789I9UNII-M9233789I9[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate2-Propenoic acid, 2-(hydroxymethyl)-, dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4alpha,6aalpha,8beta,9aalpha,9bbeta))-
Minimized Energy
37.28
Molecular Weight
346.140
Molecular Volume
273.02
Molecular Weight
346.37
Molecule Formula
C19H22O6
Num Macro Chains
0
Molecular Formula
C19H22O6
Molecular Formula
C19H22O6
Molecular Formula
C19H22O6
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
153.394
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.952
Admet Ext Hepatotoxic
-4.63871
Admet Unknown Alog P98
0
Molecular Surface Area
339.35
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
93.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.298
Admet Ext Ppb Applicability#Md
12.5338
Fda Maximum Daily Dose (Fdamdd)
0.968
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.53896
Admet Ext Ppb Applicability#Mdpvalue
0.024303
Molecular Fractional Polar Surface Area
0.274
Admet Ext Hepatotoxic Applicability#Md
11.5784
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.57146
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00084
Quantitative Estimate Of Drug Likeness（Qed）
0.273