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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14273
- Core Entity Id
- 19033
- Source Entity Count
- 1
- Preferred Name
- Chlorochrymorin
- Name En
- Pubchem Id
- 442178
- Smiles Canonical
- CC(C1CC2C(C3C14C(O4)C(C3(C)O)Cl)OC(=O)C2=C)O
- Molecular Formula
- C15H19ClO5
- Molecular Weight
- 314.7650
- Inchikey
- VTKBHHKUNBJMHE-HWXSHQRMSA-N
- Inchi
- InChI=1S/C15H19ClO5/c1-5-7-4-8(6(2)17)15-10(9(7)20-13(5)18)14(3,19)11(16)12(15)21-15/h6-12,17,19H,1,4H2,2-3H3/t6-,7-,8-,9-,10-,11+,12+,14+,15-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@@H]1C[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]([C@]3(C)O)Cl)OC(=O)C2=C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.6107
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3210
- Polar Surface Area
- 79.2900
- Molecular Volume
- 238.7200
- Alogp
- 0.4870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chlorochrymorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chlorochrymorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chlorochrymorin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chlorochrymorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
chlorochrymorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,4S,8S,9S,10R,11R,12S)-11-chloro-10-hydroxy-2-[(1S)-1-hydroxyethyl]-10-methyl-5-methylidene-7,13-dioxatetracyclo[7.4.0.01,12.04,8]tridecan-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,4S,8S,9S,10R,11R,12S)-11-chloro-10-hydroxy-2-[(1S)-1-hydroxyethyl]-10-methyl-5-methylidene-7,13-dioxatetracyclo[7.4.0.01,12.04,8]tridecan-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
52525-23-2
Role
alias
Source
HERB_v2
Preferred
No
Name
52525-23-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
52525-23-2
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9CDW
Role
alias
Source
TCMBank
Preferred
No
Name
C09358
Role
alias
Source
HERB_v2
Preferred
No
Name
C09358
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09358
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3624
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3624
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3624
Role
alias
Source
HERB_v2
Preferred
No
Name
Chlorochrymorin
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID10282855
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID10282855
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60331761
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60331761
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60331761
Role
alias
Source
TCMBank
Preferred
No
Name
Q27106151
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106151
Role
alias
Source
itcmdb_public
Preferred
No
Name
菊花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Florists Chrysanthemum Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2S,4S,8S,9S,10R,11R,12S)-11-chloro-10-hydroxy-2-[(1S)-1-hydroxyethyl]-10-methyl-5-methylidene-7,13-dioxatetracyclo[7.4.0.01,12.04,8]tridecan-6-one52525-23-2AC1L9CDWC09358CHEBI:3624DTXCID10282855DTXSID60331761Q27106151菊花JU HUAFlorists Chrysanthemum Flower
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020357
Npass
NPC296251
Tcmid
3545
Sym Map
SMIT14645
Tcm Id
5759
Pub Chem
442178
Tcmbank
TCMBANKIN007995TCMBANKIN052348
Etcm Ingredient
Chlorochrymorin
Itcmdb Generated
ITX-INGREDIENT-08BAAFA6B6C9ITX-INGREDIENT-D2473AD5D60E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.65375
Jx
1.76142
Jy
1.85062
Bic
0.77732
Cic
0.73856
Phi
2.62318
Sic
0.83185
Log D
0.487
Sc 0
21
Sc 1
24
Sc 2
42
Type
Other ingredients
Alog P
0.487
Chi 0
15.3175
Chi 1
9.72492
Chi 2
10.4967
In Ch I
InChI=1S/C15H19ClO5/c1-5-7-4-8(6(2)17)15-10(9(7)20-13(5)18)14(3,19)11(16)12(15)21-15/h6-12,17,19H,1,4H2,2-3H3/t6-,7-,8-,9-,10-,11+,12+,14+,15-/m0/s1
Mol Wt
314.765
Pmi X
200.853
Energy
169.98
Sc 3 C
17
Sc 3 P
64
Smiles
CC(C1CC2C(C3C14C(O4)C(C3(C)O)Cl)OC(=O)C2=C)O
Zagreb
132
Chi 3 C
2.87981
Chi 3 P
9.27342
Chi V 0
12.7087
Chi V 1
7.78302
Chi V 2
7.5519
Kappa 1
14.5833
Kappa 2
4.09297
Kappa 3
1.58203
Mol Log P
0.6106999999999998
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
72.923
Chi 3 Ch
0.20412
Dipole X
-1.5056
Dipole Y
-1.92812
Dipole Z
0.30217
Iac Mean
1.54883
In Ch Ikey
VTKBHHKUNBJMHE-HWXSHQRMSA-N
Is Chiral
0
Suppress
0
Tcm Name
菊花
Admet Bbb
-1.219
Chi V 3 C
1.74717
Chi V 3 P
6.55892
Es Sum D O
11.876
Es Sum T N
0
E Adj Equ
345.205
E Adj Mag
536.955
Hba Count
3
Hbd Count
1
Iac Total
61.9535
Jurs Rasa
0.67771
Jurs Rncg
0.19383
Jurs Rncs
7.39347
Jurs Rpcg
0.30942
Jurs Rpcs
2.76513
Jurs Rpsa
0.32228
Jurs Sasa
440.638
Jurs Tasa
298.626
Jurs Tpsa
142.012
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
70.0212
Shadow Xz
41.7446
Shadow Yz
43.8538
Shadow Nu
1.72948
Tcm Name2
JU HUA
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/1358.mol2
Reference
658
Chi V 3 Ch
0.11785
Dipole Mag
2.4649
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
21.042
Es Sum Ss O
11.348
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.1526
Kappa 2 Am
3.89234
Kappa 3 Am
1.48898
Num Hdonors
2
Num Chains
7
Num Rings3
1
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
3.819
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.003
Es Sum S Ch3
3.384
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-283.646
Jurs Dpsa 3
66.7009
Jurs Fnsa 1
0.82185
Jurs Fnsa 2
-1.66633
Jurs Fnsa 3
-0.13566
Jurs Fpsa 1
0.17814
Jurs Fpsa 2
0.16617
Jurs Fpsa 3
0.01572
Jurs Pnsa 1
362.142
Jurs Pnsa 2
-734.246
Jurs Pnsa 3
-59.773
Jurs Ppsa 1
78.496
Jurs Ppsa 3
6.92798
Jurs Wnsa 1
159.574
Jurs Wnsa 2
-323.537
Jurs Wnsa 3
-26.3383
Jurs Wpsa 1
34.5884
Jurs Wpsa 3
3.05273
Num Pi Bonds
0
Tcm Name En
Florists Chrysanthemum Flower
Admet Psa 2 D
76.791
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
0.569
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.759
Es Sum Sss Nh
0
Es Sum Ssss C
-1.887
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
0.487
Admet Ext Ppb
-2.27331
Drug Likeness
0.321
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
2
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
19
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.41262
Shadow Xyfrac
0.64316
Shadow Xzfrac
0.6362
Shadow Yzfrac
0.69665
Strain Energy
82.64
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
314.092
Molecular Sasa
418.163
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6527
Shadow Ylength
10.2199
Shadow Zlength
6.15948
Admet Bbb Level
3
Isomeric Smiles
C[C@@H]([C@@H]1C[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]([C@]3(C)O)Cl)OC(=O)C2=C)O
Molecular Savol
371.828
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.81743
Admet Solubility
-2.258
Canonical Smiles
CC(C1CC2C(C3C14C(O4)C(C3(C)O)Cl)OC(=O)C2=C)O
Herb Alias Names
52525-23-2DTXSID60331761(1S,2S,4S,8S,9S,10R,11R,12S)-11-chloro-10-hydroxy-2-[(1S)-1-hydroxyethyl]-10-methyl-5-methylidene-7,13-dioxatetracyclo[7.4.0.01,12.04,8]tridecan-6-oneC09358CHEBI:3624DTXCID10282855Q27106151
Minimized Energy
87.34
Molecular Weight
314.090
Molecular Volume
238.72
Molecular Weight
314.76 g/mol
Molecule Formula
C15H19ClO5
Num Macro Chains
0
Molecular Formula
C15H19ClO5
Molecular Formula
C15H19ClO5
Molecular Formula
C15H19ClO5
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.347
Admet Ext Hepatotoxic
-1.93406
Admet Unknown Alog P98
0
Molecular Surface Area
284.09
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
79.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.302
Admet Ext Ppb Applicability#Md
13.3081
Fda Maximum Daily Dose (Fdamdd)
0.055
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
21.0852
Admet Ext Ppb Applicability#Mdpvalue
0.001852
Molecular Fractional Polar Surface Area
0.279
Admet Ext Hepatotoxic Applicability#Md
12.7735
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000005
Quantitative Estimate Of Drug Likeness（Qed）
0.321