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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22650
- Core Entity Id
- 28361
- Source Entity Count
- 1
- Preferred Name
- Isohelenol
- Name En
- Pubchem Id
- 155585
- Smiles Canonical
- CC1CC2C(=C(C(=O)O2)CO)C(C3(C1C=CC3=O)C)O
- Molecular Formula
- C15H18O5
- Molecular Weight
- 278.3040
- Inchikey
- HNDYFBSTNFZJEB-JMLQNSIWSA-N
- Inchi
- InChI=1S/C15H18O5/c1-7-5-10-12(8(6-16)14(19)20-10)13(18)15(2)9(7)3-4-11(15)17/h3-4,7,9-10,13,16,18H,5-6H2,1-2H3/t7-,9+,10-,13+,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]2C(=C(C(=O)O2)CO)[C@@H]([C@]3([C@H]1C=CC3=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.3628
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6770
- Polar Surface Area
- 83.8300
- Molecular Volume
- 222.2600
- Alogp
- 0.6870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isohelenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isohelenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isohelenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isohelenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aR,5R,5aR,8aR,9S)-9-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-4,5,5a,9-tetrahydro-3aH-azuleno[6,7-b]furan-2,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,5R,5aR,8aR,9S)-9-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-4,5,5a,9-tetrahydro-3aH-azuleno[6,7-b]furan-2,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
71013-32-6
Role
alias
Source
HERB_v2
Preferred
No
Name
71013-32-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4EKL
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4EKL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azuleno(6,5-b)furan-2,5-dione, 4,4a,7a,8,9,9a-hexahydro-4-hydroxy-3-(hydroxymethyl)-4a,8-dimethyl-, (4S-(4alpha,4abeta,7aalpha,8alpha,9aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azuleno(6,5-b)furan-2,5-dione, 4,4a,7a,8,9,9a-hexahydro-4-hydroxy-3-(hydroxymethyl)-4a,8-dimethyl-, (4S-(4alpha,4abeta,7aalpha,8alpha,9aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
C09485
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09485
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6019
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6019
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465750
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465750
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70221245
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70221245
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106982
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106982
Role
alias
Source
itcmdb_public
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)-9-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-4,5,5a,9-tetrahydro-3aH-azuleno[6,7-b]furan-2,8-dione71013-32-6AC1L4EKLAzuleno(6,5-b)furan-2,5-dione, 4,4a,7a,8,9,9a-hexahydro-4-hydroxy-3-(hydroxymethyl)-4a,8-dimethyl-, (4S-(4alpha,4abeta,7aalpha,8alpha,9aalpha))-C09485CHEBI:6019CHEMBL465750DTXSID70221245Q27106982小头堆心菊XIAO TOU DUI XIN JULittlehead Sneezeweed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030791
Npass
NPC261605
Tcmid
11447
Tcm Id
23006230073422
Pub Chem
155585
Tcmbank
TCMBANKIN023278TCMBANKIN050870
Etcm Ingredient
Isohelenol
Itcmdb Generated
ITX-INGREDIENT-4ECD57764413ITX-INGREDIENT-F2C17D7807C9
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.12192
Jx
2.09146
Jy
2.17691
Bic
0.87692
Cic
0.19999
Phi
2.97141
Sic
0.95372
Log D
0.687
Sc 0
20
Sc 1
22
Sc 2
35
Alog P
0.687
Chi 0
14.6543
Chi 1
9.40693
Chi 2
9.07509
In Ch I
InChI=1S/C15H18O5/c1-7-5-10-12(8(6-16)14(19)20-10)13(18)15(2)9(7)3-4-11(15)17/h3-4,7,9-10,13,16,18H,5-6H2,1-2H3/t7-,9+,10-,13+,15+/m1/s1
Mol Wt
278.304
Pmi X
120.331
Energy
56.74
Sc 3 C
12
Sc 3 P
53
Smiles
CC1CC2C(=C(C(=O)O2)CO)C(C3(C1C=CC3=O)C)O
Zagreb
114
Chi 3 C
1.97013
Chi 3 P
8.60691
Chi V 0
11.4975
Chi V 1
6.86327
Chi V 2
6.13332
Kappa 1
14.9174
Kappa 2
5.0253
Kappa 3
1.96084
Mol Log P
0.3627999999999998
Sc 3 Ch
0
Alog P Mr
72.146
Chi 3 Ch
0
Dipole X
-0.03482
Dipole Y
1.45236
Dipole Z
-1.26435
Iac Mean
1.42498
In Ch Ikey
HNDYFBSTNFZJEB-JMLQNSIWSA-N
Is Chiral
0
Tcm Name
小头堆心菊
Admet Bbb
-1.289
Chi V 3 C
1.29079
Chi V 3 P
5.08898
Es Sum D O
24.008
Es Sum T N
0
E Adj Equ
288.576
E Adj Mag
429.05
Hba Count
3
Hbd Count
2
Iac Total
54.1496
Jurs Rasa
0.55809
Jurs Rncg
0.20547
Jurs Rncs
8.49803
Jurs Rpcg
0.34931
Jurs Rpcs
3.0373
Jurs Rpsa
0.4419
Jurs Sasa
420.222
Jurs Tasa
234.522
Jurs Tpsa
185.7
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
67.6751
Shadow Xz
44.536
Shadow Yz
37.197
Shadow Nu
1.67458
Tcm Name2
XIAO TOU DUI XIN JU
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/4424.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
1.92591
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
20.105
Es Sum Ss O
5.266
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6725
Kappa 2 Am
4.34656
Kappa 3 Am
1.63814
Num Hdonors
2
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
0
Es Sum Dds N
0
Es Sum Ds Ch
3.36
Es Sum Dss C
-0.214
Es Sum S Ch3
3.722
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-300.425
Jurs Dpsa 3
73.0297
Jurs Fnsa 1
0.85745
Jurs Fnsa 2
-1.63346
Jurs Fnsa 3
-0.15813
Jurs Fpsa 1
0.14254
Jurs Fpsa 2
0.119
Jurs Fpsa 3
0.01566
Jurs Pnsa 1
360.324
Jurs Pnsa 2
-686.413
Jurs Pnsa 3
-66.4489
Jurs Ppsa 1
59.8985
Jurs Ppsa 3
6.58077
Jurs Wnsa 1
151.416
Jurs Wnsa 2
-288.446
Jurs Wnsa 3
-27.9233
Jurs Wpsa 1
25.1707
Jurs Wpsa 3
2.76538
Num Pi Bonds
0
Tcm Name En
Littlehead Sneezeweed
Admet Psa 2 D
85.162
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.081
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.608
Es Sum Sss Nh
0
Es Sum Ssss C
-0.975
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
0.687
Admet Ext Ppb
-1.04594
Drug Likeness
0.677
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
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
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
5
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
15
Organic Count
20
Rad Of Gyration
2.58599
Shadow Xyfrac
0.65254
Shadow Xzfrac
0.56945
Shadow Yzfrac
0.60062
Strain Energy
11.2
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
278.115
Molecular Sasa
427.164
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.444
Shadow Ylength
9.06227
Shadow Zlength
6.83392
Admet Bbb Level
3
Isomeric Smiles
C[C@@H]1C[C@@H]2C(=C(C(=O)O2)CO)[C@@H]([C@]3([C@H]1C=CC3=O)C)O
Molecular Savol
373.374
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.81436
Admet Solubility
-1.941
Canonical Smiles
CC1CC2C(=C(C(=O)O2)CO)C(C3(C1C=CC3=O)C)O
Herb Alias Names
71013-32-6CHEBI:6019CHEMBL465750(3aR,5R,5aR,8aR,9S)-9-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-4,5,5a,9-tetrahydro-3aH-azuleno[6,7-b]furan-2,8-dioneC09485AC1L4EKLDTXSID70221245Q27106982Azuleno(6,5-b)furan-2,5-dione, 4,4a,7a,8,9,9a-hexahydro-4-hydroxy-3-(hydroxymethyl)-4a,8-dimethyl-, (4S-(4alpha,4abeta,7aalpha,8alpha,9aalpha))-
Minimized Energy
45.54
Molecular Weight
278.120
Molecular Volume
222.26
Molecular Weight
278.3 g/mol
Num Macro Chains
0
Molecular Formula
C15H18O5
Molecular Formula
C15H18O5
Molecular Formula
C15H18O5
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
147.364
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.986
Admet Ext Hepatotoxic
-3.85564
Admet Unknown Alog P98
0
Molecular Surface Area
273
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
83.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.344
Admet Ext Ppb Applicability#Md
11.6718
Fda Maximum Daily Dose (Fdamdd)
0.926
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.71169
Admet Ext Ppb Applicability#Mdpvalue
0.184332
Molecular Fractional Polar Surface Area
0.307
Admet Ext Hepatotoxic Applicability#Md
11.7662
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.174325
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000411
Quantitative Estimate Of Drug Likeness（Qed）
0.723