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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25816
- Core Entity Id
- 31889
- Source Entity Count
- 1
- Preferred Name
- Melicitrin
- Name En
- Pubchem Id
- 5319346
- Smiles Canonical
- C1C(C(C(C(O1)OC2=CC(=CC(=C2O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)O
- Molecular Formula
- C20H18O12
- Molecular Weight
- 450.3520
- Inchikey
- FRXOVWDFSLBWFC-QVNURTARSA-N
- Inchi
- InChI=1S/C20H18O12/c21-7-3-8(22)13-11(4-7)31-19(17(28)16(13)27)6-1-9(23)14(25)12(2-6)32-20-18(29)15(26)10(24)5-30-20/h1-4,10,15,18,20-26,28-29H,5H2/t10-,15-,18+,20-/m0/s1
- Isomeric Smiles
- C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1942
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2440
- Polar Surface Area
- 206.5900
- Molecular Volume
- 321.0400
- Alogp
- -0.0310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melicitrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Melicitrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melicitrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Melicitrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
melicitrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
楝花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinaberry-tree FIower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
楝花LIAN HUAChinaberry-tree FIower
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034682
Npass
NPC111795
Tcmid
13668
Sym Map
SMIT25327
Pub Chem
5319346
Tcmbank
TCMBANKIN026938TCMBANKIN056488
Etcm Ingredient
Melicitrin
Itcmdb Generated
ITX-INGREDIENT-5128D641054BITX-INGREDIENT-9097912691F2ITX-INGREDIENT-ED7D982603AA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.9886
Jx
1.63063
Jy
1.74394
Bic
0.73505
Cic
1.01139
Phi
5.93178
Sic
0.79772
Log D
-1.976
Sc 0
32
Sc 1
35
Sc 2
53
Type
Other ingredients
Alog P
-0.031
Chi 0
23.3171
Chi 1
15.0783
Chi 2
14.6057
In Ch I
InChI=1S/C20H18O12/c21-7-3-8(22)13-11(4-7)31-19(17(28)16(13)27)6-1-9(23)14(25)12(2-6)32-20-18(29)15(26)10(24)5-30-20/h1-4,10,15,18,20-26,28-29H,5H2/t10-,15-,18+,20-/m0/s1
Mol Wt
450.3520000000001
Pmi X
369.963
Energy
52.39
Sc 3 C
15
Sc 3 P
73
Smiles
C1C(C(C(C(O1)OC2=CC(=CC(=C2O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)O
Zagreb
176
Chi 3 C
2.87189
Chi 3 P
12.9628
Chi V 0
16.0366
Chi V 1
9.18685
Chi V 2
7.15717
Kappa 1
25.1037
Kappa 2
9.93236
Kappa 3
4.89772
Mol Log P
-0.1942
Sc 3 Ch
0
Version
v2
Alog P Mr
103.591
Chi 3 Ch
0
Dipole X
0.55066
Dipole Y
6.57197
Dipole Z
-0.9276
Iac Mean
1.55352
In Ch Ikey
FRXOVWDFSLBWFC-QVNURTARSA-N
Is Chiral
0
Suppress
0
Tcm Name
楝花
Chi V 3 C
1.01428
Chi V 3 P
4.94973
Es Sum D O
12.518
Es Sum T N
0
E Adj Equ
520.358
E Adj Mag
713.16
Hba Count
4
Hbd Count
8
Iac Total
77.676
Jurs Rasa
0.35509
Jurs Rncg
0.09151
Jurs Rncs
4.29464
Jurs Rpcg
0.12179
Jurs Rpcs
0.91191
Jurs Rpsa
0.6449
Jurs Sasa
607.396
Jurs Tasa
215.683
Jurs Tpsa
391.713
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
115.778
Shadow Xz
56.5571
Shadow Yz
39.8966
Shadow Nu
3.38064
Tcm Name2
LIAN HUA
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/5277.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.65992
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
79.392
Es Sum Ss O
15.853
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.5985
Kappa 2 Am
8.39954
Kappa 3 Am
4.00237
Num Hdonors
8
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.882
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.913
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.466
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
-333.506
Jurs Dpsa 3
154.107
Jurs Fnsa 1
0.77453
Jurs Fnsa 2
-3.28298
Jurs Fnsa 3
-0.2286
Jurs Fpsa 1
0.22546
Jurs Fpsa 2
0.41318
Jurs Fpsa 3
0.02511
Jurs Pnsa 1
470.451
Jurs Pnsa 2
-1994.07
Jurs Pnsa 3
-138.85
Jurs Ppsa 1
136.945
Jurs Ppsa 3
15.2563
Jurs Wnsa 1
285.75
Jurs Wnsa 2
-1211.19
Jurs Wnsa 3
-84.3372
Jurs Wpsa 1
83.1801
Jurs Wpsa 3
9.26662
Num Pi Bonds
0
Tcm Name En
Chinaberry-tree FIower
Admet Psa 2 D
210.615
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
8
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.387
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.216
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
8
Admet Alog P98
-0.031
Admet Ext Ppb
-9.50307
Drug Likeness
0.244
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
12
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
23
Organic Count
32
Rad Of Gyration
4.4536
Shadow Xyfrac
0.55585
Shadow Xzfrac
0.65071
Shadow Yzfrac
0.64754
Strain Energy
41.24
Es Count Ss Ch2
1
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
450.08
Molecular Sasa
594.307
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1414
Shadow Ylength
12.1512
Shadow Zlength
5.07047
Admet Bbb Level
4
Isomeric Smiles
C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)O
Molecular Savol
528.507
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.02495
Admet Solubility
-4.094
Canonical Smiles
C1C(C(C(C(O1)OC2=CC(=CC(=C2O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)O
Minimized Energy
11.15
Molecular Weight
450.080
Molecular Volume
321.04
Molecular Weight
450.35
Num Macro Chains
0
Molecular Formula
C20H18O12
Molecular Formula
C20H18O12
Molecular Formula
C20H18O12
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
345.595
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-1.065
Admet Ext Hepatotoxic
0.529847
Admet Unknown Alog P98
0
Molecular Surface Area
396.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
206.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.581
Admet Ext Ppb Applicability#Md
21.908
Fda Maximum Daily Dose (Fdamdd)
0.023
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.8977
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.521
Admet Ext Hepatotoxic Applicability#Md
12.0285
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000144
Quantitative Estimate Of Drug Likeness（Qed）
0.244