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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16842
- Core Entity Id
- 21890
- Source Entity Count
- 1
- Preferred Name
- Desmosdumotin d
- Name En
- Pubchem Id
- 5319471
- Smiles Canonical
- CC1=C(C(=C(C(=C1OC)C=O)O)C(=O)C=C(C2=CC=CC=C2)O)O
- Molecular Formula
- C18H16O6
- Molecular Weight
- 328.3200
- Inchikey
- FYPNXPAVVGQFNL-JYRVWZFOSA-N
- Inchi
- InChI=1S/C18H16O6/c1-10-16(22)15(17(23)12(9-19)18(10)24-2)14(21)8-13(20)11-6-4-3-5-7-11/h3-9,20,22-23H,1-2H3/b13-8-
- Isomeric Smiles
- CC1=C(C(=C(C(=C1OC)C=O)O)C(=O)/C=C(/C2=CC=CC=C2)\O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0091
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3370
- Polar Surface Area
- 104.0600
- Molecular Volume
- 247.6400
- Alogp
- 2.9090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Desmosdumotin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Desmosdumotin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Desmosdumotin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Desmosdumotin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
毛叶假鹰爪根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO YE JIA YING ZHAO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Piloseleaf Desmos Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,4-dihydroxy-3-[(Z)-3-hydroxy-3-phenyl-prop-2-enoyl]-6-methoxy-5-methyl-benzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-dihydroxy-3-[(Z)-3-hydroxy-3-phenyl-prop-2-enoyl]-6-methoxy-5-methyl-benzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-Formyl-2',6',I2-trihydroxy-4'-methoxy-5'-methylchalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-Formyl-2',6',I2-trihydroxy-4'-methoxy-5'-methylchalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-Formyl-2',6',b-trihydroxy-4'-methoxy-5'-methylchalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-Formyl-2',6',b-trihydroxy-4'-methoxy-5'-methylchalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-Formyl-2',6',beta-trihydroxy-4'-methoxy-5'-methylchalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-Formyl-2',6',beta-trihydroxy-4'-methoxy-5'-methylchalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
59677-77-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
59677-77-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzaldehyde, 2,4-dihydroxy-3-[(2Z)-3-hydroxy-1-oxo-3-phenyl-2-propenyl]-6-methoxy-5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde, 2,4-dihydroxy-3-[(2Z)-3-hydroxy-1-oxo-3-phenyl-2-propenyl]-6-methoxy-5-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL253469
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL253469
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL299341
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL299341
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120382
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120382
Role
alias
Source
HERB_v2
Preferred
No
Name
毛叶假鹰瓜根
Role
TCM_name
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛叶假鹰爪根MAO YE JIA YING ZHAO GENPiloseleaf Desmos Root2,4-dihydroxy-3-[(Z)-3-hydroxy-3-phenyl-prop-2-enoyl]-6-methoxy-5-methyl-benzaldehyde3'-Formyl-2',6',I2-trihydroxy-4'-methoxy-5'-methylchalcone3'-Formyl-2',6',b-trihydroxy-4'-methoxy-5'-methylchalcone3'-Formyl-2',6',beta-trihydroxy-4'-methoxy-5'-methylchalcone59677-77-9Benzaldehyde, 2,4-dihydroxy-3-[(2Z)-3-hydroxy-1-oxo-3-phenyl-2-propenyl]-6-methoxy-5-methyl-CHEMBL253469CHEMBL299341LMPK12120382毛叶假鹰瓜根
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023484
Tcmid
5268
Pub Chem
5319471
Tcmbank
TCMBANKIN047127TCMBANKIN023999
Etcm Ingredient
Desmosdumotin D
Itcmdb Generated
ITX-INGREDIENT-9352B0A26A27ITX-INGREDIENT-9A5DB717765C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.77205
Jx
2.49902
Jy
2.61113
Bic
0.74144
Cic
0.8129
Phi
5.37741
Sic
0.8227
Log D
2.62
Sc 0
24
Sc 1
25
Sc 2
35
Alog P
2.909
Chi 0
17.853
Chi 1
11.4171
Chi 2
9.88726
In Ch I
InChI=1S/C18H16O6/c1-10-16(22)15(17(23)12(9-19)18(10)24-2)14(21)8-13(20)11-6-4-3-5-7-11/h3-9,20,22-23H,1-2H3/b13-8-
Mol Wt
328.32
Pmi X
140.037
Energy
40.02
Sc 3 C
9
Sc 3 P
48
Smiles
c1(OC([H])([H])[H])c(C(=O)[H])c(O[H])c(C(=O)\C(=C(/O[H])\c2c([H])c([H])c([H])c([H])c2[H])[H])c(O[H])c1C([H])([H])[H]
Zagreb
120
Chi 3 C
1.59869
Chi 3 P
8.74223
Chi V 0
13.1078
Chi V 1
6.99972
Chi V 2
5.02184
Kappa 1
20.3136
Kappa 2
9.08734
Kappa 3
4.41145
Mol Log P
3.009120000000002
Sc 3 Ch
0
Alog P Mr
90.041
Chi 3 Ch
0
Dipole X
8.00896
Dipole Y
-2.67607
Dipole Z
0.00069
Iac Mean
1.45771
In Ch Ikey
FYPNXPAVVGQFNL-JYRVWZFOSA-N
Is Chiral
0
Tcm Name
毛叶假鹰爪根
Chi V 3 C
0.62931
Chi V 3 P
3.57489
Es Sum D O
23.568
Es Sum T N
0
E Adj Equ
316.2
E Adj Mag
429.05
Hba Count
3
Hbd Count
3
Iac Total
58.3087
Jurs Rasa
0.6995
Jurs Rncg
0.15402
Jurs Rncs
5.01686
Jurs Rpcg
0.20424
Jurs Rpcs
1.57855
Jurs Rpsa
0.30049
Jurs Sasa
502.041
Jurs Tasa
351.179
Jurs Tpsa
150.862
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
94.5658
Shadow Xz
45.7604
Shadow Yz
24.5296
Shadow Nu
4.69232
Tcm Name2
MAO YE JIA YING ZHAO GEN
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/2007_3d_all/05269.mol2
Reference
685, 4881
Chi V 3 Ch
0
Dipole Mag
8.44421
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
30.346
Es Sum Ss O
4.986
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.7098
Kappa 2 Am
7.28738
Kappa 3 Am
3.34454
Num Hdonors
3
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
8.296
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.433
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.197
Es Sum Dss C
-1.18
Es Sum S Ch3
2.717
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-202.065
Jurs Dpsa 3
72.1526
Jurs Fnsa 1
0.70124
Jurs Fnsa 2
-1.63973
Jurs Fnsa 3
-0.12137
Jurs Fpsa 1
0.29875
Jurs Fpsa 2
0.28269
Jurs Fpsa 3
0.02234
Jurs Pnsa 1
352.053
Jurs Pnsa 2
-823.21
Jurs Pnsa 3
-60.9321
Jurs Ppsa 1
149.988
Jurs Ppsa 3
11.2205
Jurs Wnsa 1
176.745
Jurs Wnsa 2
-413.285
Jurs Wnsa 3
-30.5904
Jurs Wpsa 1
75.3
Jurs Wpsa 3
5.63314
Num Pi Bonds
0
Tcm Name En
Piloseleaf Desmos Root
Admet Psa 2 D
105.978
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
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
6
Num H Donors
3
Admet Alog P98
2.909
Admet Ext Ppb
0.094036
Drug Likeness
0.337
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
6
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
24
Rad Of Gyration
3.36388
Shadow Xyfrac
0.65489
Shadow Xzfrac
0.84305
Shadow Yzfrac
0.7971
Strain Energy
33.48
Es Count Ss Ch2
0
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
328.095
Molecular Sasa
524.704
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9592
Shadow Ylength
9.04803
Shadow Zlength
3.40112
Admet Bbb Level
4
Isomeric Smiles
CC1=C(C(=C(C(=C1OC)C=O)O)C(=O)/C=C(/C2=CC=CC=C2)\O)O
Molecular Savol
467.419
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.30515
Admet Solubility
-3.2
Canonical Smiles
CC1=C(C(=C(C(=C1OC)C=O)O)C(=O)C=C(C2=CC=CC=C2)O)O
Herb Alias Names
3'-Formyl-2',6',beta-trihydroxy-4'-methoxy-5'-methylchalconeCHEMBL253469CHEMBL299341LMPK121203823'-Formyl-2',6',b-trihydroxy-4'-methoxy-5'-methylchalcone3'-Formyl-2',6',I2-trihydroxy-4'-methoxy-5'-methylchalcone2,4-dihydroxy-3-[(Z)-3-hydroxy-3-phenyl-prop-2-enoyl]-6-methoxy-5-methyl-benzaldehyde59677-77-9Benzaldehyde, 2,4-dihydroxy-3-[(2Z)-3-hydroxy-1-oxo-3-phenyl-2-propenyl]-6-methoxy-5-methyl-
Minimized Energy
6.54
Molecular Weight
328.090
Molecular Volume
247.64
Molecular Weight
328.316
Num Macro Chains
0
Molecular Formula
C18H16O6
Molecular Formula
C18H16O6
Molecular Formula
C18H16O6
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
182.865
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.378
Admet Ext Hepatotoxic
-2.80045
Admet Unknown Alog P98
0
Molecular Surface Area
336.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
104.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.348
Admet Ext Ppb Applicability#Md
12.7007
Fda Maximum Daily Dose (Fdamdd)
0.077
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7411
Admet Ext Ppb Applicability#Mdpvalue
0.014808
Molecular Fractional Polar Surface Area
0.309
Admet Ext Hepatotoxic Applicability#Md
11.9441
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000203
Quantitative Estimate Of Drug Likeness（Qed）
0.480