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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15250
- Core Entity Id
- 20116
- Source Entity Count
- 1
- Preferred Name
- Coronopilin
- Name En
- Pubchem Id
- 257278
- Smiles Canonical
- CC1CCC2C(C3(C1(CCC3=O)O)C)OC(=O)C2=C
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.3210
- Inchikey
- GEUJJEYGSRWXPC-JISBIHODSA-N
- Inchi
- InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C
- Cas Id
- Ob Score
- Mol Logp
- 1.6144
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5330
- Polar Surface Area
- 63.6000
- Molecular Volume
- 223.6300
- Alogp
- 1.6800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coronopilin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coronopilin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coronopilin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
coronopilin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-coronopilin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-coronopilin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
10-alpha-H-Ambros-11(13)-en-12-oic acid, 1,6-beta-dihydroxy-4-oxo-, gamma-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
10-alpha-H-Ambros-11(13)-en-12-oic acid, 1,6-beta-dihydroxy-4-oxo-, gamma-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2571-81-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2571-81-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Azuleno(4,5-b)furan-2,9-dione, decahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, (3aS-(3aalpha,6beta,6aalpha,9abeta,9balpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Azuleno(4,5-b)furan-2,9-dione, decahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, (3aS-(3aalpha,6beta,6aalpha,9abeta,9balpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3888
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3888
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coronopolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coronopolin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC85242
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC85242
Role
alias
Source
itcmdb_public
Preferred
No
Name
银胶菊; 冠裸穗豚草; 美国海墨菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Iva sp.; GUAN LUO SUI TUN CAO; MEI GUO HAI MO JU; YIN JIAO JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Pathenium; Crestedspike Ragweed; Burro Bush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-coronopilin(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione10-alpha-H-Ambros-11(13)-en-12-oic acid, 1,6-beta-dihydroxy-4-oxo-, gamma-lactone2571-81-5Azuleno(4,5-b)furan-2,9-dione, decahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, (3aS-(3aalpha,6beta,6aalpha,9abeta,9balpha))-CHEBI:3888CoronopolinNSC85242银胶菊; 冠裸穗豚草; 美国海墨菊Iva sp.; GUAN LUO SUI TUN CAO; MEI GUO HAI MO JU; YIN JIAO JUCommon Pathenium; Crestedspike Ragweed; Burro Bush
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021521
Npass
NPC201658
Tcmid
4087
Pub Chem
257278
Tcmbank
TCMBANKIN022331TCMBANKIN055506
Etcm Ingredient
Coronopilin
Itcmdb Generated
ITX-INGREDIENT-0D6AE7601EB9ITX-INGREDIENT-9F3A7DE4EDF0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.47135
Jx
2.08157
Jy
2.15954
Bic
0.75711
Cic
0.77657
Phi
2.57684
Sic
0.81718
Log D
1.68
Sc 0
19
Sc 1
21
Sc 2
35
Alog P
1.68
Chi 0
13.9996
Chi 1
8.82022
Chi 2
8.96073
In Ch I
InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1
Mol Wt
264.321
Pmi X
121.09
Energy
61.71
Sc 3 C
14
Sc 3 P
54
Smiles
CC1CCC2C(C3(C1(CCC3=O)O)C)OC(=O)C2=C
Zagreb
112
Chi 3 C
2.25631
Chi 3 P
8.85738
Chi V 0
11.4395
Chi V 1
6.97554
Chi V 2
6.48582
Kappa 1
13.9592
Kappa 2
4.24653
Kappa 3
1.58024
Mol Log P
1.6144
Sc 3 Ch
0
Alog P Mr
68.409
Chi 3 Ch
0
Dipole X
0.83641
Dipole Y
0.71057
Dipole Z
1.03358
Iac Mean
1.36125
In Ch Ikey
GEUJJEYGSRWXPC-JISBIHODSA-N
Is Chiral
0
Tcm Name
银胶菊; 冠裸穗豚草; 美国海墨菊
Admet Bbb
-0.653
Chi V 3 C
1.42871
Chi V 3 P
5.81596
Es Sum D O
24.17
Es Sum T N
0
E Adj Equ
278.387
E Adj Mag
429.05
Hba Count
3
Hbd Count
0
Iac Total
53.0888
Jurs Rasa
0.66971
Jurs Rncg
0.24704
Jurs Rncs
7.35857
Jurs Rpcg
0.39153
Jurs Rpcs
3.21521
Jurs Rpsa
0.33028
Jurs Sasa
405.718
Jurs Tasa
271.717
Jurs Tpsa
134.001
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
61.2837
Shadow Xz
45.5787
Shadow Yz
38.6668
Shadow Nu
1.51888
Tcm Name2
Iva sp.; GUAN LUO SUI TUN CAO; MEI GUO HAI MO JU; YIN JIAO JU
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/1645.mol2
Reference
658, 4489
Chi V 3 Ch
0
Dipole Mag
1.50758
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
11.067
Es Sum Ss O
5.439
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.005
Kappa 2 Am
3.7647
Kappa 3 Am
1.36169
Num Hdonors
1
Num Chains
6
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
3.811
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.066
Es Sum S Ch3
3.76
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-287.371
Jurs Dpsa 3
54.1608
Jurs Fnsa 1
0.85415
Jurs Fnsa 2
-1.34303
Jurs Fnsa 3
-0.12483
Jurs Fpsa 1
0.14584
Jurs Fpsa 2
0.10752
Jurs Fpsa 3
0.00866
Jurs Pnsa 1
346.545
Jurs Pnsa 2
-544.891
Jurs Pnsa 3
-50.6453
Jurs Ppsa 1
59.1739
Jurs Ppsa 3
3.51546
Jurs Wnsa 1
140.6
Jurs Wnsa 2
-221.072
Jurs Wnsa 3
-20.5478
Jurs Wpsa 1
24.008
Jurs Wpsa 3
1.42629
Num Pi Bonds
0
Tcm Name En
Common Pathenium; Crestedspike Ragweed; Burro Bush
Admet Psa 2 D
64.347
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.374
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.645
Es Sum Sss Nh
0
Es Sum Ssss C
-2.045
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.68
Admet Ext Ppb
-0.618061
Drug Likeness
0.533
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
20
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.2005
Shadow Xyfrac
0.67351
Shadow Xzfrac
0.64725
Shadow Yzfrac
0.64545
Strain Energy
18.7
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
264.136
Molecular Sasa
413.335
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3421
Shadow Ylength
8.79814
Shadow Zlength
6.80896
Admet Bbb Level
3
Isomeric Smiles
C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C
Molecular Savol
357.84
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.88354
Admet Solubility
-3.133
Canonical Smiles
CC1CCC2C(C3(C1(CCC3=O)O)C)OC(=O)C2=C
Herb Alias Names
2571-81-5CoronopolinCHEBI:3888(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dioneNSC85242(-)-coronopilin10-alpha-H-Ambros-11(13)-en-12-oic acid, 1,6-beta-dihydroxy-4-oxo-, gamma-lactone(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno(8,7-b)furan-2,9-dioneAzuleno(4,5-b)furan-2,9-dione, decahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, (3aS-(3aalpha,6beta,6aalpha,9abeta,9balpha))-
Minimized Energy
43.01
Molecular Weight
264.140
Molecular Volume
223.63
Molecular Weight
264.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.309
Admet Ext Hepatotoxic
-4.99437
Admet Unknown Alog P98
0
Molecular Surface Area
267.84
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.27
Admet Ext Ppb Applicability#Md
10.2706
Fda Maximum Daily Dose (Fdamdd)
0.456
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.26057
Admet Ext Ppb Applicability#Mdpvalue
0.826094
Molecular Fractional Polar Surface Area
0.237
Admet Ext Hepatotoxic Applicability#Md
10.8238
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.680108
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.010692
Quantitative Estimate Of Drug Likeness（Qed）
0.533