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: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2108
- Core Entity Id
- 5533
- Source Entity Count
- 1
- Preferred Name
- 2'-methoxykurarinone
- Name En
- Pubchem Id
- 11982641
- Smiles Canonical
- C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O
- Molecular Formula
- C27H32O6
- Molecular Weight
- 452.5470
- Inchikey
- KTAQQSUPNZAWEY-OSPHWJPCSA-N
- Inchi
- InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-21(29)13-25(32-6)26-22(30)14-24(33-27(20)26)19-10-9-18(28)12-23(19)31-5/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3/t17-,24+/m1/s1
- Isomeric Smiles
- CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.9126
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4840
- Polar Surface Area
- 107.2200
- Molecular Volume
- 351.5700
- Alogp
- 5.6640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2'-Methoxykurarinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2'-Methoxykurarinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2'-methoxy-kurarinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2'-methoxykurarinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2'-methoxykurarinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-2'-methoxy kurarinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2'-methoxykurarinone
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-7,4'-Dihydroxy-8-lavandulyl-5,2'-dimethoxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-7,4'-Dihydroxy-8-lavandulyl-5,2'-dimethoxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-O-Methylkurarinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-O-Methylkurarinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
270249-38-2
Role
alias
Source
HERB_v2
Preferred
No
Name
270249-38-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66151
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66151
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL496451
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL496451
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kurarinone, 2'-O-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Kurarinone, 2'-O-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2'-methoxy-kurarinone(2S)-2'-methoxy kurarinone(2S)-2'-methoxykurarinone(2S)-7,4'-Dihydroxy-8-lavandulyl-5,2'-dimethoxyflavanone(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one2'-O-Methylkurarinone270249-38-2CHEBI:66151CHEMBL496451Kurarinone, 2'-O-methyl-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005915
Tcmid
13978
Sym Map
SMIT16513
Pub Chem
1198264125252741
Tcmbank
TCMBANKIN010200
Etcm Ingredient
2'-Methoxykurarinone
Itcmdb Generated
ITX-INGREDIENT-5731BC2B59C2ITX-INGREDIENT-EE4212E1EDD1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.69092
Jx
2.00254
Jy
2.07417
Bic
0.68447
Cic
1.26326
Phi
6.88774
Sic
0.74501
Log D
5.541
Sc 0
31
Sc 1
33
Sc 2
48
Type
Other ingredients
Alog P
5.664
Chi 0
22.8695
Chi 1
14.5783
Chi 2
14.0745
In Ch I
InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-21(29)13-25(32-6)26-22(30)14-24(33-27(20)26)19-10-9-18(28)12-23(19)31-5/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3/t17-,24+/m1/s1
Mol Wt
452.5470000000003
Pmi X
367.534
Energy
54.88
Sc 3 C
13
Sc 3 P
62
Smiles
c1(O[H])c(C([H])([H])[C@]([H])(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])=C([H])[H])c(O[C@@]([H])(c2c(O[H])c([H])c(O[H])c([H])c2[H])C([H])([H])C3=O)c3c(O[H])c1[H]
Zagreb
162
37 Flag
37
Chi 3 C
2.82575
Chi 3 P
10.8183
Chi V 0
17.9752
Chi V 1
10.1634
Chi V 2
8.33898
C Count
25
Kappa 1
25.6198
Kappa 2
10.9505
Kappa 3
6.11862
Mol Log P
5.912600000000007
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
119.044
Chi 3 Ch
0
Dipole X
-7.38402
Dipole Y
5.85752
Dipole Z
0.43471
Iac Mean
1.37057
In Ch Ikey
KTAQQSUPNZAWEY-OSPHWJPCSA-N
Is Chiral
0
Suppress
0
Tcm Name
苦蔘
Chi V 3 C
1.34607
Chi V 3 P
5.56862
Es Sum D O
12.886
Es Sum T N
0
E Adj Equ
468.574
E Adj Mag
632.156
Hba Count
2
Hbd Count
4
Iac Total
80.8638
Jurs Rasa
0.73032
Jurs Rncg
0.13422
Jurs Rncs
7.04699
Jurs Rpcg
0.20512
Jurs Rpcs
1.23858
Jurs Rpsa
0.26967
Jurs Sasa
625.374
Jurs Tasa
456.726
Jurs Tpsa
168.648
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
122.131
Shadow Xz
60.6329
Shadow Yz
39.4494
Shadow Nu
4.01851
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/2'-methoxy-kurarinone.mol2
Chi V 3 Ch
0
Dipole Mag
9.43521
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
40.724
Es Sum Ss O
6.08
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.0615
Kappa 2 Am
9.2587
Kappa 3 Am
5.00599
Num Hdonors
2
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.233
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.096
Es Sum Aas N
0
Es Sum D Ch2
4.061
Es Sum Dds N
0
Es Sum Ds Ch
2.089
Es Sum Dss C
1.736
Es Sum S Ch3
5.925
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-449.543
Jurs Dpsa 3
80.7112
Jurs Fnsa 1
0.85941
Jurs Fnsa 2
-2.31033
Jurs Fnsa 3
-0.1188
Jurs Fpsa 1
0.14058
Jurs Fpsa 2
0.11693
Jurs Fpsa 3
0.01026
Jurs Pnsa 1
537.459
Jurs Pnsa 2
-1444.82
Jurs Pnsa 3
-74.2943
Jurs Ppsa 1
87.9155
Jurs Ppsa 3
6.41684
Jurs Wnsa 1
336.113
Jurs Wnsa 2
-903.55
Jurs Wnsa 3
-46.4618
Jurs Wpsa 1
54.9801
Jurs Wpsa 3
4.01292
Num Pi Bonds
0
Tcm Name En
Sophora flavescens
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
109.492
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.988
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.823
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
5.664
Admet Ext Ppb
-0.560339
Drug Likeness
0.484
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
3
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
28
Num Ring Bonds
17
Organic Count
31
Rad Of Gyration
3.48523
Shadow Xyfrac
0.55899
Shadow Xzfrac
0.74247
Shadow Yzfrac
0.72558
Strain Energy
42.27
Es Count Ss Ch2
3
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
424.189
Molecular Sasa
651.211
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1153
Shadow Ylength
12.0606
Shadow Zlength
4.50796
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
4
Isomeric Smiles
CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C
Molecular Savol
570.715
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
1.0744
Admet Solubility
-5.545
Canonical Smiles
CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C
Herb Alias Names
(2S)-2'-methoxykurarinone270249-38-2Kurarinone, 2'-O-methyl-2'-O-MethylkurarinoneCHEMBL496451(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-oneCHEBI:66151(2S)-7,4'-Dihydroxy-8-lavandulyl-5,2'-dimethoxyflavanone(2S)-2'-methoxy kurarinone
Minimized Energy
12.61
Molecular Weight
452.220
Molecular Volume
351.57
Molecular Weight
424.486
Num Macro Chains
0
Molecular Formula
C27H32O6
Molecular Formula
C25H28O6
Molecular Formula
C27H32O6
Num Rotatable Bonds
8
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.677
Admet Ext Hepatotoxic
-4.94364
Admet Unknown Alog P98
0
Molecular Surface Area
440.06
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.294
Admet Ext Ppb Applicability#Md
13.6134
Fda Maximum Daily Dose (Fdamdd)
0.877
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.8128
Admet Ext Ppb Applicability#Mdpvalue
0.000556
Molecular Fractional Polar Surface Area
0.243
Admet Ext Hepatotoxic Applicability#Md
12.7549
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
6e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.484