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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25808
- Core Entity Id
- 31880
- Source Entity Count
- 1
- Preferred Name
- Melianoninol
- Name En
- Pubchem Id
- 6438693
- Smiles Canonical
- COC1=CC2=C(C=C1)OC(C2CO)C3=C(C=C(C(=C3)O)C=CC=O)OC
- Molecular Formula
- C20H20O6
- Molecular Weight
- 356.3740
- Inchikey
- UYQOLTUJESFUSW-ZLSGJYCMSA-N
- Inchi
- InChI=1S/C20H20O6/c1-24-13-5-6-18-14(9-13)16(11-22)20(26-18)15-10-17(23)12(4-3-7-21)8-19(15)25-2/h3-10,16,20,22-23H,11H2,1-2H3/b4-3+/t16-,20-/m0/s1
- Isomeric Smiles
- COC1=CC2=C(C=C1)O[C@H]([C@H]2CO)C3=C(C=C(C(=C3)O)/C=C/C=O)OC
- Cas Id
- 136880-81-4
- Ob Score
- 69.7300
- Mol Logp
- 2.8311
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6120
- Polar Surface Area
- 85.2200
- Molecular Volume
- 283.6600
- Alogp
- 2.4440
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melianoninol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Melianoninol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melianoninol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
melianoninol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
melianoninol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R-(2alpha(E),3alpha))-3-(4-(2,3-Dihydro-3-(hydroxymethyl)-5-methoxy-2-benzofuranyl)-2-hydroxy-5-methoxyphenyl)-2-propenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R-(2alpha(E),3alpha))-3-(4-(2,3-Dihydro-3-(hydroxymethyl)-5-methoxy-2-benzofuranyl)-2-hydroxy-5-methoxyphenyl)-2-propenal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-[2-hydroxy-4-[(2R,3R)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-5-methoxyphenyl]prop-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-[2-hydroxy-4-[(2R,3R)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-5-methoxyphenyl]prop-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
136880-81-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
136880-81-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenal, 3-(4-(2,3-dihydro-3-(hydroxymethyl)-5-methoxy-2-benzofuranyl)-2-hydroxy-5-methoxyphenyl)-, (2R-(2alpha(E),3alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenal, 3-(4-(2,3-dihydro-3-(hydroxymethyl)-5-methoxy-2-benzofuranyl)-2-hydroxy-5-methoxyphenyl)-, (2R-(2alpha(E),3alpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
苦楝皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU LIAN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinaberry-tree Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R-(2alpha(E),3alpha))-3-(4-(2,3-Dihydro-3-(hydroxymethyl)-5-methoxy-2-benzofuranyl)-2-hydroxy-5-methoxyphenyl)-2-propenal(E)-3-[2-hydroxy-4-[(2R,3R)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-5-methoxyphenyl]prop-2-enal136880-81-42-Propenal, 3-(4-(2,3-dihydro-3-(hydroxymethyl)-5-methoxy-2-benzofuranyl)-2-hydroxy-5-methoxyphenyl)-, (2R-(2alpha(E),3alpha))-苦楝皮KU LIAN PIChinaberry-tree Bark
Cross References
Trusted external identifiers retained for this final record.
Cas
136880-81-4
Herb
HBIN034674
Npass
NPC69097
Tcmid
13663
Tcmsp
MOL010662
Sym Map
SMIT11671
Tcm Id
2775
Pub Chem
6438693
Tcmbank
TCMBANKIN050435TCMBANKIN056487
Etcm Ingredient
melianoninol
Itcmdb Generated
ITX-INGREDIENT-776BF221783EITX-INGREDIENT-989F6EB17389
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.8441
Jx
1.97023
Jy
2.06612
Bic
0.74355
Cic
0.85633
Phi
5.60603
Sic
0.81781
Log D
2.443
Sc 0
26
Sc 1
28
Sc 2
39
Type
Other ingredients
Alog P
2.444
Chi 0
18.6814
Chi 1
12.6213
Chi 2
10.6661
In Ch I
InChI=1S/C20H20O6/c1-24-13-5-6-18-14(9-13)16(11-22)20(26-18)15-10-17(23)12(4-3-7-21)8-19(15)25-2/h3-10,16,20,22-23H,11H2,1-2H3/b4-3+/t16-,20-/m0/s1
Mol Wt
356.3740000000001
Pmi X
136.614
Cas Id
136880-81-4
Energy
55.68
Sc 3 C
9
Sc 3 P
55
Smiles
COC1=CC2=C(C=C1)OC(C2CO)C3=C(C=C(C(=C3)O)C=CC=O)OC
Zagreb
134
37 Flag
37
Chi 3 C
1.48415
Chi 3 P
9.54273
Chi V 0
14.508
Chi V 1
8.10711
Chi V 2
5.87944
C Count
20
Kappa 1
20.727
Kappa 2
9.46745
Kappa 3
4.3795
Mol Log P
2.831100000000001
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
97.187
Chi 3 Ch
0
Dipole X
-0.6305
Dipole Y
1.23149
Dipole Z
1.36835
Iac Mean
1.42819
In Ch Ikey
UYQOLTUJESFUSW-ZLSGJYCMSA-N
Is Chiral
0
Ob Score
69.7369.7300537569.730054
Suppress
0
Tcm Name
苦楝皮
Admet Bbb
-0.755
Chi V 3 C
0.68633
Chi V 3 P
4.47239
Es Sum D O
10.522
Es Sum T N
0
E Adj Equ
366.423
E Adj Mag
490.261
Hba Count
4
Hbd Count
2
Iac Total
65.697
Jurs Rasa
0.69111
Jurs Rncg
0.17237
Jurs Rncs
5.91013
Jurs Rpcg
0.1877
Jurs Rpcs
6.57376
Jurs Rpsa
0.30888
Jurs Sasa
560.556
Jurs Tasa
387.408
Jurs Tpsa
173.148
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
97.6372
Shadow Xz
62.7374
Shadow Yz
34.2953
Shadow Nu
3.39777
Tcm Name2
KU LIAN PI
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/18.驱虫药(9-9)/苦楝皮/Melia azedarach L/3D/melianoninol.mol2
Reference
648
Chi V 3 Ch
0
Dipole Mag
1.94589
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
20.233
Es Sum Ss O
16.736
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.4414
Kappa 2 Am
7.9038
Kappa 3 Am
3.49171
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.594
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.725
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.414
Es Sum Dss C
0
Es Sum S Ch3
3.095
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-77.0208
Jurs Dpsa 3
79.0663
Jurs Fnsa 1
0.5687
Jurs Fnsa 2
-1.30519
Jurs Fnsa 3
-0.1141
Jurs Fpsa 1
0.43129
Jurs Fpsa 2
0.32712
Jurs Fpsa 3
0.02695
Jurs Pnsa 1
318.788
Jurs Pnsa 2
-731.627
Jurs Pnsa 3
-63.9551
Jurs Ppsa 1
241.768
Jurs Ppsa 3
15.1112
Jurs Wnsa 1
178.699
Jurs Wnsa 2
-410.118
Jurs Wnsa 3
-35.8505
Jurs Wpsa 1
135.524
Jurs Wpsa 3
8.47066
Num Pi Bonds
0
Tcm Name En
Chinaberry-tree Bark
Admet Psa 2 D
85.722
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.138
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.851
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
2.444
Admet Ext Ppb
2.49487
Drug Likeness
0.612
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
3
Es Count Dss C
0
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
20
Num Ring Bonds
16
Organic Count
26
Rad Of Gyration
3.91325
Shadow Xyfrac
0.57774
Shadow Xzfrac
0.65445
Shadow Yzfrac
0.68951
Strain Energy
37.96
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
356.126
Molecular Sasa
566.174
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.0476
Shadow Ylength
9.364
Shadow Zlength
5.3116
Admet Bbb Level
3
Isomeric Smiles
COC1=CC2=C(C=C1)O[C@H]([C@H]2CO)C3=C(C=C(C(=C3)O)/C=C/C=O)OC
Molecular Savol
500.832
Molecule Weight
356.4
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.74576
Admet Solubility
-3.131
Canonical Smiles
COC1=CC2=C(C=C1)OC(C2CO)C3=C(C=C(C(=C3)O)C=CC=O)OC
Herb Alias Names
136880-81-4(E)-3-[2-hydroxy-4-[(2R,3R)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-5-methoxyphenyl]prop-2-enal(2R-(2alpha(E),3alpha))-3-(4-(2,3-Dihydro-3-(hydroxymethyl)-5-methoxy-2-benzofuranyl)-2-hydroxy-5-methoxyphenyl)-2-propenal2-Propenal, 3-(4-(2,3-dihydro-3-(hydroxymethyl)-5-methoxy-2-benzofuranyl)-2-hydroxy-5-methoxyphenyl)-, (2R-(2alpha(E),3alpha))-
Minimized Energy
17.72
Molecular Weight
356.130
Molecular Volume
283.66
Molecular Weight
356.37
Num Macro Chains
0
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.095
Admet Ext Hepatotoxic
-5.69062
Admet Unknown Alog P98
0
Molecular Surface Area
359.14
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
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.234
Admet Ext Ppb Applicability#Md
11.7392
Fda Maximum Daily Dose (Fdamdd)
0.956
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.7663
Admet Ext Ppb Applicability#Mdpvalue
0.162457
Molecular Fractional Polar Surface Area
0.237
Admet Ext Hepatotoxic Applicability#Md
12.6111
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.779