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Herb: 9Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21131
- Core Entity Id
- 26673
- Source Entity Count
- 1
- Preferred Name
- Helenalin
- Name En
- Pubchem Id
- 23205
- Smiles Canonical
- CC1CC2C(C(C3(C1C=CC3=O)C)O)C(=C)C(=O)O2
- Molecular Formula
- C15H18O4
- Molecular Weight
- 262.3050
- Inchikey
- ZVLOPMNVFLSSAA-XEPQRQSNSA-N
- Inchi
- InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2
- Cas Id
- 6754-13-8
- Ob Score
- 77.0105
- Mol Logp
- 1.2463
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5270
- Polar Surface Area
- 63.6000
- Molecular Volume
- 212.3100
- Alogp
- 1.4400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Helenalin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Helenalin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Helenalin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Helenalin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Helenalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[7,6-d]furan-2,8-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[7,6-d]furan-2,8-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
(3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[7,6-d]furan-2,8-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3aS)-3,3aalpha,4alpha,4a,7aalpha,8,9,9aalpha-Octahydro-4-hydroxy-4abeta,8 alpha-dimethyl-3-methyleneazuleno(6,5-b)-furan-2,5-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3aS,4S,4aR,7aR,8R,9aS)-4-hydroxy-4a,8-dimethyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione
Role
alias
Source
TCMBank
Preferred
No
Name
4-18-00-01434 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-4a,8-dimethyl-3-methylene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione
Role
alias
Source
TCMBank
Preferred
No
Name
4GUY9L896T
Role
alias
Source
itcmdb_public
Preferred
No
Name
4GUY9L896T
Role
alias
Source
HERB_v2
Preferred
No
Name
6754-13-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6754-13-8
Role
alias
Source
TCMBank
Preferred
No
Name
6754-13-8
Role
alias
Source
HERB_v2
Preferred
No
Name
6alpha,8beta-Dihydroxy-4-oxoambrosa-2,11(13)-dien-12-oic acid 12,8-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
8-Epihelenalin
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS125803
Role
alias
Source
TCMBank
Preferred
No
Name
Ambrosa-2,11(13)-dien-12-oic acid, 6.alpha.,8.beta.-dihydroxy-4-oxo-, 12,8-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
Ambrosa-2,11(13)-dien-12-oic acid, 6alpha,8beta-dihydroxy-4-oxo-, 12,8-lactone (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Azuleno(6,5-b)furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-4a,8-dimethyl-3-methylene-, (3aS-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9aalpha))- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0028081
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0028081
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0028081
Role
alias
Source
itcmdb_public
Preferred
No
Name
BSPBio_001312
Role
alias
Source
TCMBank
Preferred
No
Name
C09473
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69336
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1911137
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3490
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3490
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3490
Role
alias
Source
HERB_v2
Preferred
No
Name
Helenalin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Helenalin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001631
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000728512
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163416-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_041870
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 85236
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 85236
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 85236
Role
alias
Source
itcmdb_public
Preferred
No
Name
PF 56
Role
alias
Source
HERB_v2
Preferred
No
Name
PF 56
Role
alias
Source
TCMBank
Preferred
No
Name
PF 56
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000445626
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-4GUY9L896T
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4GUY9L896T
Role
alias
Source
itcmdb_public
Preferred
No
Name
WLN: T C575 DYVO MV KUTJ A1 BQ DU1 I1
Role
alias
Source
TCMBank
Preferred
No
Name
helenalin
Role
alias
Source
TCMBank
Preferred
No
Name
{Azuleno[6,} 5-b]furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-4a, 8-dimethyl-3-methylene-, {[3aS-(3a.alpha.,4.alpha.,4a.beta.,} 7a.alpha.,8.alpha.,9a.alpha.)]-
Role
alias
Source
TCMBank
Preferred
No
Name
Mexicanin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mexicanin i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno(6,7-b)furan-2,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5945-41-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Azuleno(6,5-b)furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-4a,8-dimethyl-3-methylene-, (3aS-(3aalpha,4beta,4abeta,7aalpha,8alpha,9abeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6915
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL486996
Role
alias
Source
HERB_v2
Preferred
No
Name
Mexicanin-I
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 136050
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17238871
Role
alias
Source
HERB_v2
Preferred
No
Name
小头堆心菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO TOU DUI XIN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Littlehead Sneezeweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[7,6-d]furan-2,8-dione(3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[7,6-d]furan-2,8-quinone(3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[7,6-d]furan-2,8-dione(3aS)-3,3aalpha,4alpha,4a,7aalpha,8,9,9aalpha-Octahydro-4-hydroxy-4abeta,8 alpha-dimethyl-3-methyleneazuleno(6,5-b)-furan-2,5-dione(3aS,4S,4aR,7aR,8R,9aS)-4-hydroxy-4a,8-dimethyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione4-18-00-01434 (Beilstein Handbook Reference)4-Hydroxy-4a,8-dimethyl-3-methylene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione4GUY9L896T6754-13-86alpha,8beta-Dihydroxy-4-oxoambrosa-2,11(13)-dien-12-oic acid 12,8-lactone8-EpihelenalinAIDS125803Ambrosa-2,11(13)-dien-12-oic acid, 6.alpha.,8.beta.-dihydroxy-4-oxo-, 12,8-lactoneAmbrosa-2,11(13)-dien-12-oic acid, 6alpha,8beta-dihydroxy-4-oxo-, 12,8-lactone (8CI)Azuleno(6,5-b)furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-4a,8-dimethyl-3-methylene-, (3aS-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9aalpha))- (9CI)BRN 0028081BSPBio_001312C09473CHEBI:69336CHEMBL1911137HSDB 3490Helenalin AMEGxp0_001631MLS000728512NCGC00163416-01NCI60_041870NSC 85236PF 56SMR000445626UNII-4GUY9L896TWLN: T C575 DYVO MV KUTJ A1 BQ DU1 I1{Azuleno[6,} 5-b]furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-4a, 8-dimethyl-3-methylene-, {[3aS-(3a.alpha.,4.alpha.,4a.beta.,} 7a.alpha.,8.alpha.,9a.alpha.)]-Mexicanin i(3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno(6,7-b)furan-2,8-dione(3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione5945-41-5Azuleno(6,5-b)furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-4a,8-dimethyl-3-methylene-, (3aS-(3aalpha,4beta,4abeta,7aalpha,8alpha,9abeta))-CHEBI:6915CHEMBL486996Mexicanin-INSC 136050SCHEMBL17238871小头堆心菊XIAO TOU DUI XIN JULittlehead Sneezeweed
Cross References
Trusted external identifiers retained for this final record.
Cas
6754-13-8
Herb
HBIN028925HBIN035476
Npass
NPC275960
Tcmid
928714814
Tcmsp
MOL009042
Sym Map
SMIT10228SMIT15710
Tcm Id
13047130481304913050130511305213053149301493118260182611826218263182641826518266
Pub Chem
2320511870106893016
Tcmbank
TCMBANKIN028190TCMBANKIN000110TCMBANKIN056055
Etcm Ingredient
Helenalin
Itcmdb Generated
ITX-INGREDIENT-A3CFD6D73353ITX-INGREDIENT-72BBDF2E0DF6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68188
Jx
2.02698
Jy
2.09994
Bic
0.79284
Cic
0.56604
Phi
2.5979
Sic
0.86674
Log D
1.44
Sc 0
19
Sc 1
21
Sc 2
34
Alog P
1.44
Chi 0
13.9472
Chi 1
8.86893
Chi 2
8.8621
In Ch I
InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1
Mol Wt
262.3049999999999
Pmi X
111.431
Cas Id
6754-13-8
Energy
69.34
Sc 3 C
12
Sc 3 P
51
Smiles
CC1CC2C(C(C3(C1C=CC3=O)C)O)C(=C)C(=O)O2
Zagreb
110
Chi 3 C
2.02649
Chi 3 P
8.41491
Chi V 0
11.1276
Chi V 1
6.67504
Chi V 2
6.18444
Kappa 1
13.9592
Kappa 2
4.5
Kappa 3
1.77162
Mol Log P
1.2463
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
69.697
Chi 3 Ch
0
Dipole X
-1.84047
Dipole Y
1.39893
Dipole Z
0.7109
Iac Mean
1.38075
In Ch Ikey
ZVLOPMNVFLSSAA-XEPQRQSNSA-N
Is Chiral
0
Ob Score
77.0105177.0105100977.011
Suppress
1
Tcm Name
小头堆心菊
Admet Bbb
-0.727
Chi V 3 C
1.34024
Chi V 3 P
5.17353
Es Sum D O
23.863
Es Sum T N
0
E Adj Equ
273.526
E Adj Mag
413.947
Hba Count
3
Hbd Count
1
Iac Total
51.0878
Jurs Rasa
0.65174
Jurs Rncg
0.24228
Jurs Rncs
5.81509
Jurs Rpcg
0.39065
Jurs Rpcs
2.73628
Jurs Rpsa
0.34825
Jurs Sasa
408.385
Jurs Tasa
266.162
Jurs Tpsa
142.223
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
64.086
Shadow Xz
44.2081
Shadow Yz
36.4347
Shadow Nu
1.87934
Tcm Name2
XIAO TOU DUI XIN JU
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/3740.mol2
Reference
4658
Chi V 3 Ch
0
Dipole Mag
2.41861
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
10.711
Es Sum Ss O
5.309
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7576
Kappa 2 Am
3.86907
Kappa 3 Am
1.47007
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
3.74
Es Sum Dds N
0
Es Sum Ds Ch
3.451
Es Sum Dss C
-0.211
Es Sum S Ch3
3.828
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-334.961
Jurs Dpsa 3
58.0244
Jurs Fnsa 1
0.9101
Jurs Fnsa 2
-1.46982
Jurs Fnsa 3
-0.13185
Jurs Fpsa 1
0.08989
Jurs Fpsa 2
0.06643
Jurs Fpsa 3
0.01023
Jurs Pnsa 1
371.673
Jurs Pnsa 2
-600.25
Jurs Pnsa 3
-53.8442
Jurs Ppsa 1
36.712
Jurs Ppsa 3
4.1802
Jurs Wnsa 1
151.785
Jurs Wnsa 2
-245.133
Jurs Wnsa 3
-21.9891
Jurs Wpsa 1
14.9926
Jurs Wpsa 3
1.70713
Num Pi Bonds
0
Tcm Name En
Littlehead Sneezeweed
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
0.657
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.571
Es Sum Sss Nh
0
Es Sum Ssss C
-0.866
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.44
Admet Ext Ppb
0.388456
Drug Likeness
0.527
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
2
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
18
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.42526
Shadow Xyfrac
0.63005
Shadow Xzfrac
0.65438
Shadow Yzfrac
0.67318
Strain Energy
16.49
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
262.121
Molecular Sasa
409.12
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2678
Shadow Ylength
9.02709
Shadow Zlength
5.99556
Admet Bbb Level
3
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2
Molecular Savol
357.651
Molecule Weight
262.33
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.23439
Admet Solubility
-2.887
Canonical Smiles
CC1CC2C(C(C3(C1C=CC3=O)C)O)C(=C)C(=O)O2
Herb Alias Names
6754-13-8Helenalin APF 56HSDB 3490NSC 85236NSC85236UNII-4GUY9L896TBRN 00280814GUY9L896T
Minimized Energy
52.85
Molecular Weight
262.120
Molecular Volume
212.31
Molecular Weight
262.3
Molecule Formula
C15H18O4
Num Macro Chains
0
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
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
Link Ingredient Id
10228.0
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
-2.682
Admet Ext Hepatotoxic
-3.53171
Admet Unknown Alog P98
0
Molecular Surface Area
259.03
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
0.273
Admet Ext Ppb Applicability#Md
10.0637
Fda Maximum Daily Dose (Fdamdd)
0.157
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.23108
Admet Ext Ppb Applicability#Mdpvalue
0.888951
Molecular Fractional Polar Surface Area
0.245
Admet Ext Hepatotoxic Applicability#Md
9.32513
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.309605
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.302502
Quantitative Estimate Of Drug Likeness（Qed）
0.407