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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24236
- Core Entity Id
- 30125
- Source Entity Count
- 1
- Preferred Name
- Lathodoratin
- Name En
- Pubchem Id
- 5281344
- Smiles Canonical
- CCC1=COC2=CC(=CC(=C2C1=O)O)O
- Molecular Formula
- C11H10O4
- Molecular Weight
- 206.1970
- Inchikey
- SCZKCXUGDWJJGV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H10O4/c1-2-6-5-15-9-4-7(12)3-8(13)10(9)11(6)14/h3-5,12-13H,2H2,1H3
- Isomeric Smiles
- CCC1=COC2=CC(=CC(=C2C1=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7666
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7450
- Polar Surface Area
- 66.7600
- Molecular Volume
- 155.3700
- Alogp
- 1.8060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lathodoratin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lathodoratin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lathodoratin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lathodoratin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Ethyl-5,7-dihydroxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Ethyl-5,7-dihydroxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-ethyl-5,7-dihydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-ethyl-5,7-dihydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-ethyl-5,7-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-ethyl-5,7-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-3-ethylchromone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-3-ethylchromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
76693-50-0
Role
alias
Source
HERB_v2
Preferred
No
Name
76693-50-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
9P1MDG54E1
Role
alias
Source
HERB_v2
Preferred
No
Name
9P1MDG54E1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQYDM
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQYDM
Role
alias
Source
HERB_v2
Preferred
No
Name
C09012
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09012
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9P1MDG54E1
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9P1MDG54E1
Role
alias
Source
itcmdb_public
Preferred
No
Name
香豌豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG WAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Pea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Ethyl-5,7-dihydroxy-4H-chromen-4-one3-ethyl-5,7-dihydroxychromen-4-one4H-1-Benzopyran-4-one, 3-ethyl-5,7-dihydroxy-5,7-Dihydroxy-3-ethylchromone76693-50-09P1MDG54E1AC1NQYDMC09012UNII-9P1MDG54E1香豌豆XIANG WAN DOUSweet Pea
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032708
Npass
NPC233576
Tcmid
12537
Pub Chem
5281344
Tcmbank
TCMBANKIN003728TCMBANKIN050909
Etcm Ingredient
Lathodoratin
Itcmdb Generated
ITX-INGREDIENT-9DB22A1A40A8ITX-INGREDIENT-A9EF9D54E9C9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64022
Jx
2.48185
Jy
2.60752
Bic
0.82877
Cic
0.26666
Phi
2.39812
Sic
0.93174
Log D
1.176
Sc 0
15
Sc 1
16
Sc 2
23
Alog P
1.806
Chi 0
10.9996
Chi 1
7.13022
Chi 2
6.49608
In Ch I
InChI=1S/C11H10O4/c1-2-6-5-15-9-4-7(12)3-8(13)10(9)11(6)14/h3-5,12-13H,2H2,1H3
Mol Wt
206.197
Pmi X
61.4633
Energy
17.12
Sc 3 C
6
Sc 3 P
31
Smiles
CCC1=COC2=CC(=CC(=C2C1=O)O)O
Zagreb
78
Chi 3 C
1.16127
Chi 3 P
5.46398
Chi V 0
8.15008
Chi V 1
4.5952
Chi V 2
3.28164
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.09781
Mol Log P
1.7666
Sc 3 Ch
0
Alog P Mr
53.634
Chi 3 Ch
0
Dipole X
-2.10542
Dipole Y
1.6627
Dipole Z
0.00019
Iac Mean
1.47293
In Ch Ikey
SCZKCXUGDWJJGV-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
香豌豆
Admet Bbb
-0.669
Chi V 3 C
0.4136
Chi V 3 P
2.29388
Es Sum D O
11.789
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
2
Hbd Count
2
Iac Total
36.8234
Jurs Rasa
0.60318
Jurs Rncg
0.25526
Jurs Rncs
13.1831
Jurs Rpcg
0.31724
Jurs Rpcs
2.29871
Jurs Rpsa
0.39681
Jurs Sasa
351.564
Jurs Tasa
212.06
Jurs Tpsa
139.504
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
57.9408
Shadow Xz
33.2671
Shadow Yz
19.8954
Shadow Nu
3.51549
Tcm Name2
XIANG WAN DOU
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/4826.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.68278
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
18.739
Es Sum Ss O
5.156
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.0423
Kappa 2 Am
3.58201
Kappa 3 Am
1.5868
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.425
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.081
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.35
Es Sum Dss C
0.249
Es Sum S Ch3
1.828
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-221.623
Jurs Dpsa 3
56.9796
Jurs Fnsa 1
0.81519
Jurs Fnsa 2
-1.15199
Jurs Fnsa 3
-0.14723
Jurs Fpsa 1
0.1848
Jurs Fpsa 2
0.11406
Jurs Fpsa 3
0.01484
Jurs Pnsa 1
286.594
Jurs Pnsa 2
-404.995
Jurs Pnsa 3
-51.7606
Jurs Ppsa 1
64.9705
Jurs Ppsa 3
5.21898
Jurs Wnsa 1
100.756
Jurs Wnsa 2
-142.382
Jurs Wnsa 3
-18.1972
Jurs Wpsa 1
22.8413
Jurs Wpsa 3
1.8348
Num Pi Bonds
0
Tcm Name En
Sweet Pea
Admet Psa 2 D
67.861
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
0.54
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
1.806
Admet Ext Ppb
-4.10983
Drug Likeness
0.745
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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 Hacceptors
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
2.2568
Shadow Xyfrac
0.63947
Shadow Xzfrac
0.81851
Shadow Yzfrac
0.77192
Strain Energy
18.06
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
206.058
Molecular Sasa
369.433
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9533
Shadow Ylength
7.5801
Shadow Zlength
3.40016
Admet Bbb Level
3
Isomeric Smiles
CCC1=COC2=CC(=CC(=C2C1=O)O)O
Molecular Savol
327.887
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.624035
Admet Solubility
-2.164
Canonical Smiles
CCC1=COC2=CC(=CC(=C2C1=O)O)O
Herb Alias Names
76693-50-03-ethyl-5,7-dihydroxychromen-4-one3-Ethyl-5,7-dihydroxy-4H-chromen-4-one5,7-Dihydroxy-3-ethylchromone4H-1-Benzopyran-4-one, 3-ethyl-5,7-dihydroxy-9P1MDG54E1C09012AC1NQYDMUNII-9P1MDG54E1
Minimized Energy
-0.94
Molecular Weight
206.060
Molecular Volume
155.37
Molecular Weight
206.19 g/mol
Num Macro Chains
0
Molecular Formula
C11H10O4
Molecular Formula
C11H10O4
Molecular Formula
C11H10O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.408
Admet Ext Hepatotoxic
1.04572
Admet Unknown Alog P98
0
Molecular Surface Area
201.47
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
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.326
Admet Ext Ppb Applicability#Md
10.4479
Fda Maximum Daily Dose (Fdamdd)
0.320
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4655
Admet Ext Ppb Applicability#Mdpvalue
0.757842
Molecular Fractional Polar Surface Area
0.331
Admet Ext Hepatotoxic Applicability#Md
9.55033
Admet Ext Cyp2 D6 Applicability#Mdpvalue
9.9e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.213077
Quantitative Estimate Of Drug Likeness（Qed）
0.745