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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22331
- Core Entity Id
- 28006
- Source Entity Count
- 1
- Preferred Name
- Isoagarotetrol
- Name En
- Pubchem Id
- 21636029
- Smiles Canonical
- O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@@H](O)[C@H](O)[C@H]2O
- Molecular Formula
- C17H18O6
- Molecular Weight
- 318.3250
- Inchikey
- CWMIROLCTHMEEO-XUWVNRHRSA-N
- Inchi
- InChI=1S/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2/t13-,14+,15-,16+/m0/s1
- Isomeric Smiles
- C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@@H]([C@H]3O)O)O)O
- Cas Id
- Ob Score
- 2.6960
- Mol Logp
- 0.2272
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6440
- Polar Surface Area
- 107.2200
- Molecular Volume
- 243.5200
- Alogp
- 0.1630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoagarotetrol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isoagarotetrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoagarotetrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoagarotetrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoagarotetrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoagarotetrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
异沉香四醇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EagIewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5R,6R,8R)-5,6,7,8-tetrahydroxy-2-phenethyl-5,6,7,8-tetrahydrochromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(5S,6R,7S,8R)-5,6,7,8-Tetrahydroxy-2-phenethyl-5,6,7,8-tetrahydro-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S,6R,7S,8R)-5,6,7,8-Tetrahydroxy-2-phenethyl-5,6,7,8-tetrahydro-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
104060-61-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
104060-61-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-35054
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-35054
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSZKU
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS040760165
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760165
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0100227
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0100227
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64515
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-64515
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7232
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7232
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N6817
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N6817
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
异沉香四醇CHEN XIANGEagIewood(5R,6R,8R)-5,6,7,8-tetrahydroxy-2-phenethyl-5,6,7,8-tetrahydrochromen-4-one(5S,6R,7S,8R)-5,6,7,8-Tetrahydroxy-2-phenethyl-5,6,7,8-tetrahydro-4H-chromen-4-one(5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one104060-61-9AC-35054AC1NSZKUAKOS040760165CS-0100227DA-64515FS-7232HY-N6817
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030382
Tcmid
11196
Tcmsp
MOL010510
Sym Map
SMIT00782
Pub Chem
21636029
Tcmbank
TCMBANKIN056200
Etcm Ingredient
Isoagarotetrol
Itcmdb Generated
ITX-INGREDIENT-1D9061A07392ITX-INGREDIENT-ABC68D157AA8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.62117
Jx
1.71103
Jy
1.79304
Bic
0.73093
Cic
0.90238
Phi
4.42805
Sic
0.80051
Log D
0.163
Sc 0
23
Sc 1
25
Sc 2
36
Type
Other ingredients
Alog P
0.163
Chi 0
16.5601
Chi 1
10.9861
Chi 2
10.0738
In Ch I
InChI=1S/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2/t13-,14+,15-,16+/m0/s1
Mol Wt
318.325
Pmi X
130.642
Energy
21.88
Sc 3 C
9
Sc 3 P
49
Smiles
[C@]1([H])(O[H])[C@@]([H])(O[H])C(OC(C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])=C([H])C3=O)=C3[C@]([H])(O[H])[C@@]1([H])O[H]
Zagreb
122
Chi 3 C
1.66094
Chi 3 P
8.94047
Chi V 0
12.2931
Chi V 1
7.41765
Chi V 2
5.71134
Kappa 1
17.8112
Kappa 2
7.48611
Kappa 3
3.66513
Mol Log P
0.2271999999999997
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
83.571
Chi 3 Ch
0
Dipole X
-4.40716
Dipole Y
-1.4389
Dipole Z
-0.11274
Iac Mean
1.45376
In Ch Ikey
CWMIROLCTHMEEO-XUWVNRHRSA-N
Is Chiral
0
Ob Score
2.6962.69632352
Suppress
0
Tcm Name
异沉香四醇
Admet Bbb
-1.836
Chi V 3 C
0.7124
Chi V 3 P
4.12824
Es Sum D O
12.18
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
2
Hbd Count
4
Iac Total
59.6043
Jurs Rasa
0.59746
Jurs Rncg
0.15346
Jurs Rncs
6.34692
Jurs Rpcg
0.2107
Jurs Rpcs
1.52671
Jurs Rpsa
0.40253
Jurs Sasa
497.226
Jurs Tasa
297.077
Jurs Tpsa
200.149
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
87.7441
Shadow Xz
48.9853
Shadow Yz
27.7645
Shadow Nu
3.87649
Tcm Name2
CHEN XIANG
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/4320.mol2
Reference
13
Chi V 3 Ch
0
Dipole Mag
4.63746
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
39.314
Es Sum Ss O
5.522
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.0428
Kappa 2 Am
6.34833
Kappa 3 Am
2.99284
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.642
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.073
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.252
Es Sum Dss C
-0.538
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
-313.666
Jurs Dpsa 3
91.5127
Jurs Fnsa 1
0.81541
Jurs Fnsa 2
-2.0574
Jurs Fnsa 3
-0.1684
Jurs Fpsa 1
0.18458
Jurs Fpsa 2
0.16534
Jurs Fpsa 3
0.01564
Jurs Pnsa 1
405.446
Jurs Pnsa 2
-1022.99
Jurs Pnsa 3
-83.7321
Jurs Ppsa 1
91.7799
Jurs Ppsa 3
7.78062
Jurs Wnsa 1
201.599
Jurs Wnsa 2
-508.657
Jurs Wnsa 3
-41.6338
Jurs Wpsa 1
45.6354
Jurs Wpsa 3
3.86873
Num Pi Bonds
0
Tcm Name En
EagIewood
Admet Psa 2 D
109.492
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.083
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.365
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
0.163
Admet Ext Ppb
-3.46464
Drug Likeness
0.644
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
4
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
18
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.16408
Shadow Xyfrac
0.60679
Shadow Xzfrac
0.74702
Shadow Yzfrac
0.7443
Strain Energy
20.57
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
318.11
Molecular Sasa
489.394
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9436
Shadow Ylength
9.06968
Shadow Zlength
4.11287
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@@H]([C@H]3O)O)O)O
Molecular Savol
430.369
Molecule Weight
318.35
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.7851
Admet Solubility
-0.876
Canonical Smiles
C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)O
Herb Alias Names
104060-61-9(5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one(5S,6R,7S,8R)-5,6,7,8-Tetrahydroxy-2-phenethyl-5,6,7,8-tetrahydro-4H-chromen-4-oneHY-N6817AKOS040760165FS-7232AC-35054DA-64515CS-0100227
Minimized Energy
1.31
Molecular Weight
214.050
Molecular Volume
243.52
Molecular Weight
318.321
Molecule Formula
C17H18O6
Num Macro Chains
0
Molecular Formula
C9H10O6
Molecular Formula
C17H18O6
Molecular Formula
C17H18O6
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.986
Admet Ext Hepatotoxic
-7.2855
Admet Unknown Alog P98
0
Molecular Surface Area
300.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.391
Admet Ext Ppb Applicability#Md
12.5102
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7714
Admet Ext Ppb Applicability#Mdpvalue
0.025992
Molecular Fractional Polar Surface Area
0.357
Admet Ext Hepatotoxic Applicability#Md
11.6043
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004795
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000763
Quantitative Estimate Of Drug Likeness（Qed）
0.415