Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24326
- Core Entity Id
- 30227
- Source Entity Count
- 1
- Preferred Name
- Ledebouriellol
- Name En
- Pubchem Id
- 5318962
- Smiles Canonical
- CC=C(C)C(=O)OC1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1(C)C
- Molecular Formula
- C20H22O7
- Molecular Weight
- 374.3890
- Inchikey
- KKDRQZCQNSHBHY-AVFOEOQDSA-N
- Inchi
- InChI=1S/C20H22O7/c1-5-10(2)19(24)26-16-7-12-14(27-20(16,3)4)8-15-17(18(12)23)13(22)6-11(9-21)25-15/h5-6,8,16,21,23H,7,9H2,1-4H3/b10-5-/t16-/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1(C)C
- Cas Id
- Ob Score
- 32.0500
- Mol Logp
- 2.5824
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6280
- Polar Surface Area
- 102.2900
- Molecular Volume
- 302.1800
- Alogp
- 2.8270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ledebouriellol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ledebouriellol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ledebouriellol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ledebouriellol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ledebouriellol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
防风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FANG FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Divaricate Saposhnikovia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano(3,2-g)chromen-3-yl) (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2059291
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2059291
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
ledebouliellol
Role
alias
Source
TCMBank
Preferred
No
Name
Ledebouliellol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
防风FANG FENGDivaricate Saposhnikovia((3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano(3,2-g)chromen-3-yl) (Z)-2-methylbut-2-enoateCHEMBL2059291[(3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoateledebouliellol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032840HBIN032839
Npass
NPC256141
Tcmid
1259631424
Tcmsp
MOL011747
Sym Map
SMIT00821
Tcm Id
20275
Pub Chem
5318962
Tcmbank
TCMBANKIN041188TCMBANKIN059393TCMBANKIN021253
Etcm Ingredient
ledebouriellolLedebouliellol
Itcmdb Generated
ITX-INGREDIENT-6D0411E6EF88ITX-INGREDIENT-020D2D2E42B0ITX-INGREDIENT-F33CE8050D37
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.16229
Jx
1.91667
Jy
2.02588
Bic
0.80509
Cic
0.59259
Phi
5.15644
Sic
0.87537
Log D
2.826
Sc 0
27
Sc 1
29
Sc 2
44
Type
Other ingredients
Alog P
2.827
Chi 0
19.9304
Chi 1
12.6731
Chi 2
12.303
In Ch I
InChI=1S/C20H22O7/c1-5-10(2)19(24)26-16-7-12-14(27-20(16,3)4)8-15-17(18(12)23)13(22)6-11(9-21)25-15/h5-6,8,16,21,23H,7,9H2,1-4H3/b10-5-/t16-/m0/s1
Mol Wt
374.3890000000001
Pmi X
124.135
Energy
34.27
Sc 3 C
14
Sc 3 P
59
Smiles
CC=C(C)C(=O)OC1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1(C)C
Zagreb
146
37 Flag
37
Chi 3 C
2.87902
Chi 3 P
10.3352
Chi V 0
15.6593
Chi V 1
8.62916
Chi V 2
7.08535
C Count
20
Kappa 1
21.7027
Kappa 2
8.39359
Kappa 3
4.30221
Mol Log P
2.582400000000001
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
99.04
Chi 3 Ch
0
Dipole X
0.87988
Dipole Y
2.34668
Dipole Z
-0.27854
Iac Mean
1.44741
In Ch Ikey
KKDRQZCQNSHBHY-AVFOEOQDSA-N
Is Chiral
0
Ob Score
32.0532.05014532.0501451
Suppress
0
Tcm Name
防风
Admet Bbb
-0.91
Chi V 3 C
1.46473
Chi V 3 P
4.80624
Es Sum D O
24.481
Es Sum T N
0
E Adj Equ
406.645
E Adj Mag
568.43
Hba Count
5
Hbd Count
2
Iac Total
70.9232
Jurs Rasa
0.70114
Jurs Rncg
0.1572
Jurs Rncs
7.37785
Jurs Rpcg
0.22697
Jurs Rpcs
1.15124
Jurs Rpsa
0.29885
Jurs Sasa
568.381
Jurs Tasa
398.518
Jurs Tpsa
169.863
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
98.819
Shadow Xz
64.7893
Shadow Yz
32.1568
Shadow Nu
2.89463
Tcm Name2
FANG FENG
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2007_3d_all/12601.mol2
Reference
2, 660, 1521
Chi V 3 Ch
0
Dipole Mag
2.52164
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
19.879
Es Sum Ss O
17
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.5974
Kappa 2 Am
7.10419
Kappa 3 Am
3.51968
Num Hdonors
2
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
1.515
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.586
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.788
Es Sum Dss C
-0.37
Es Sum S Ch3
6.953
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-229.278
Jurs Dpsa 3
75.9573
Jurs Fnsa 1
0.70169
Jurs Fnsa 2
-1.73868
Jurs Fnsa 3
-0.1143
Jurs Fpsa 1
0.2983
Jurs Fpsa 2
0.37891
Jurs Fpsa 3
0.01934
Jurs Pnsa 1
398.83
Jurs Pnsa 2
-988.23
Jurs Pnsa 3
-64.9639
Jurs Ppsa 1
169.551
Jurs Ppsa 3
10.9934
Jurs Wnsa 1
226.687
Jurs Wnsa 2
-561.691
Jurs Wnsa 3
-36.9243
Jurs Wpsa 1
96.3698
Jurs Wpsa 3
6.24841
Num Pi Bonds
0
Tcm Name En
Divaricate Saposhnikovia
Admet Psa 2 D
103.022
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
-0.245
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.654
Es Sum Sss Nh
0
Es Sum Ssss C
-0.856
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
2
Admet Alog P98
2.827
Admet Ext Ppb
-1.92456
Drug Likeness
0.628
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
Es Count S Ch3
4
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
7
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
16
Organic Count
27
Rad Of Gyration
3.33479
Shadow Xyfrac
0.65087
Shadow Xzfrac
0.56148
Shadow Yzfrac
0.61309
Strain Energy
26.75
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
374.137
Molecular Sasa
561.715
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.276
Shadow Ylength
8.30726
Shadow Zlength
6.31374
Admet Bbb Level
3
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1(C)C
Molecular Savol
493.188
Molecule Weight
374.42
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.4183
Admet Solubility
-4.039
Canonical Smiles
CC=C(C)C(=O)OC1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1(C)C
Herb Alias Names
[(3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate((3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano(3,2-g)chromen-3-yl) (Z)-2-methylbut-2-enoateCHEMBL2059291
Minimized Energy
7.52
Molecular Weight
374.140
Molecular Volume
302.18
Molecular Weight
374.384
Molecule Formula
C20H22O7
Num Macro Chains
0
Molecular Formula
C20H22O7
Molecular Formula
C20H22O7
Molecular Formula
C20H22O7
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
159.425
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.303
Admet Ext Hepatotoxic
0.748677
Admet Unknown Alog P98
0
Molecular Surface Area
382.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
102.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.283
Admet Ext Ppb Applicability#Md
13.4167
Fda Maximum Daily Dose (Fdamdd)
0.430
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.4837
Admet Ext Ppb Applicability#Mdpvalue
0.001222
Molecular Fractional Polar Surface Area
0.267
Admet Ext Hepatotoxic Applicability#Md
14.6262
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.628