ITCMDBv1
IngredientID 13700

Capilliplactone(1)

C6H10O3

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13700
Core Entity Id
18398
Source Entity Count
1
Preferred Name
Capilliplactone(1)
Name En
Pubchem Id
163092177
Smiles Canonical
C[C@@H]1CC(=O)[C@H](O)[C@H]1O
Molecular Formula
C6H10O3
Molecular Weight
130.1420
Inchikey
ZJBQKWOWKMFFTA-PYWDMBMJSA-N
Inchi
InChI=1S/C6H10O3/c1-3-2-4(7)6(9)5(3)8/h3,5-6,8-9H,2H2,1H3/t3-,5+,6+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
-0.5770
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
Polar Surface Area
57.5300
Molecular Volume
107.7000
Alogp
-0.5770

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Capilliplactone (1)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Capilliplactone (1)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Capilliplactone(1)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Capilliplactone(1)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
细梗香草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI GENG XIANG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HairydtaIk Loosestrife
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Capilliplactone (1)细梗香草XI GENG XIANG CAOHairydtaIk Loosestrife

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019661
Tcmid
30730
Tcmbank
TCMBANKIN031927
Etcm Ingredient
Capilliplactone (1)
Itcmdb Generated
ITX-INGREDIENT-616E8CF03A92ITX-INGREDIENT-D43DFBE91623

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.6416
Jx
2.5513
Jy
2.68396
Bic
0.7952
Cic
0.52832
Phi
1.54956
Sic
0.83333
Log D
-0.577
Sc 0
9
Sc 1
9
Sc 2
13
Alog P
-0.577
Chi 0
7.0165
Chi 1
4.12589
Chi 2
3.9085
Pmi X
31.3844
Energy
19.09
Sc 3 C
4
Sc 3 P
16
Smiles
[C@]1([H])(O[H])[C@@]([H])(O[H])C(=O)C([H])([H])[C@@]1([H])C([H])([H])[H]
Zagreb
44
Chi 3 C
0.8563
Chi 3 P
3.36805
Chi V 0
5.24183
Chi V 1
3.01501
Chi V 2
2.58315
Kappa 1
7.11111
Kappa 2
2.31952
Kappa 3
1.125
Sc 3 Ch
0
Alog P Mr
30.971
Chi 3 Ch
0
Dipole X
-2.07127
Dipole Y
-1.23138
Dipole Z
0.20975
Iac Mean
1.43298
Is Chiral
0
Tcm Name
细梗香草
Admet Bbb
-1.265
Chi V 3 C
0.47963
Chi V 3 P
1.75955
Es Sum D O
10.584
Es Sum T N
0
E Adj Equ
73.3416
E Adj Mag
122.211
Hba Count
1
Hbd Count
2
Iac Total
27.2267
Jurs Rasa
0.49898
Jurs Rncg
0.34286
Jurs Rncs
15.2826
Jurs Rpcg
0.40341
Jurs Rpcs
2.8256
Jurs Rpsa
0.50101
Jurs Sasa
272.028
Jurs Tasa
135.738
Jurs Tpsa
136.29
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.6933
Shadow Xz
23.9417
Shadow Yz
19.297
Shadow Nu
2.00024
Tcm Name2
XI GENG XIANG CAO
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/1159.mol2
Reference
778
Chi V 3 Ch
0
Dipole Mag
2.41876
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
17.802
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.70641
Kappa 2 Am
2.07951
Kappa 3 Am
0.97582
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.241
Es Sum S Ch3
1.748
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-142.57
Jurs Dpsa 3
56.4974
Jurs Fnsa 1
0.76204
Jurs Fnsa 2
-0.866
Jurs Fnsa 3
-0.19153
Jurs Fpsa 1
0.23795
Jurs Fpsa 2
0.09663
Jurs Fpsa 3
0.01616
Jurs Pnsa 1
207.299
Jurs Pnsa 2
-235.574
Jurs Pnsa 3
-52.1
Jurs Ppsa 1
64.729
Jurs Ppsa 3
4.39738
Jurs Wnsa 1
56.3909
Jurs Wnsa 2
-64.0825
Jurs Wnsa 3
-14.1726
Jurs Wpsa 1
17.6081
Jurs Wpsa 3
1.19621
Num Pi Bonds
0
Tcm Name En
HairydtaIk Loosestrife
Admet Psa 2 D
58.931
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.307
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.038
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
-0.577
Admet Ext Ppb
-6.10814
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
0
Es Count Dss C
1
Es Count S Ch3
1
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 Fragments
1
Num Hydrogens
10
Num Ring Bonds
5
Organic Count
9
Rad Of Gyration
1.34013
Shadow Xyfrac
0.68588
Shadow Xzfrac
0.72822
Shadow Yzfrac
0.7215
Strain Energy
3.46
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
130.063
Molecular Sasa
274.392
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.10938
Shadow Ylength
6.59703
Shadow Zlength
4.05418
Admet Bbb Level
3
Molecular Savol
238.9
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.60746
Admet Solubility
0.586
Minimized Energy
15.63
Molecular Weight
130.060
Molecular Volume
107.7
Molecular Weight
130.142
Num Macro Chains
0
Molecular Formula
C6H10O3
Molecular Formula
C6H10O3
Molecular Formula
C6H10O3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.245
Admet Ext Hepatotoxic
-3.79992
Admet Unknown Alog P98
0
Molecular Surface Area
135.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.417
Admet Ext Ppb Applicability#Md
10.4849
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3624
Admet Ext Ppb Applicability#Mdpvalue
0.742013
Molecular Fractional Polar Surface Area
0.423
Admet Ext Hepatotoxic Applicability#Md
8.13382
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.067071
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.847446
Quantitative Estimate Of Drug Likeness（Qed）
0.456