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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22596
- Core Entity Id
- 28301
- Source Entity Count
- 1
- Preferred Name
- Isoerysenegalensein e
- Name En
- Pubchem Id
- 5318561
- Smiles Canonical
- C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O
- Molecular Formula
- C25H26O6
- Molecular Weight
- 422.4770
- Inchikey
- MHYBVRYBSLBMGT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)23(29)21-24(30)19(12-31-25(17)21)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3
- Isomeric Smiles
- CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)CC(C(=C)C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5650
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4330
- Polar Surface Area
- 107.2200
- Molecular Volume
- 343.3400
- Alogp
- 4.8050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoerysenegalensein e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoerysenegalensein e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isoerysenegalensein E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isoerysenegalensein E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
海桐皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Erythrina variegate
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
478158-77-9
Role
alias
Source
HERB_v2
Preferred
No
Name
478158-77-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-DIHYDROXY-6-(2-HYDROXY-3-METHYLBUT-3-EN-1-YL)-3-(4-HYDROXYPHENYL)-8-(3-METHYLBUT-2-EN-1-YL)CHROMEN-4-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-DIHYDROXY-6-(2-HYDROXY-3-METHYLBUT-3-EN-1-YL)-3-(4-HYDROXYPHENYL)-8-(3-METHYLBUT-2-EN-1-YL)CHROMEN-4-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948331
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948331
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL559714
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL559714
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64536
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-64536
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8654
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8654
Role
alias
Source
HERB_v2
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海桐皮Erythrina variegate478158-77-95,7-DIHYDROXY-6-(2-HYDROXY-3-METHYLBUT-3-EN-1-YL)-3-(4-HYDROXYPHENYL)-8-(3-METHYLBUT-2-EN-1-YL)CHROMEN-4-ONE5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-oneAKOS032948331CHEMBL559714DA-64536FS-865415.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030719
Npass
NPC117836
Tcmid
11412
Pub Chem
5318561
Tcmbank
TCMBANKIN038382
Etcm Ingredient
isoerysenegalensein E
Itcmdb Generated
ITX-INGREDIENT-07834CC7E197
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.6955
Jx
2.12926
Jy
2.20537
Bic
0.68103
Cic
1.25869
Phi
6.69124
Sic
0.74593
Log D
4.56
Sc 0
31
Sc 1
33
Sc 2
48
Alog P
4.805
Chi 0
22.8695
Chi 1
14.612
Chi 2
13.8356
In Ch I
InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)23(29)21-24(30)19(12-31-25(17)21)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3
Mol Wt
422.4770000000001
Pmi X
476.732
Energy
38.01
Sc 3 C
13
Sc 3 P
64
Smiles
O([H])[C@]([H])(C(C([H])([H])[H])=C([H])[H])C([H])([H])c1c(O[H])c2c(OC([H])=C(c3c([H])c([H])c(O[H])c([H])c3[H])C2=O)c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c1O[H]
Zagreb
162
37 Flag
37
Chi 3 C
2.66541
Chi 3 P
11.3187
Chi V 0
17.7681
Chi V 1
9.88751
Chi V 2
7.93569
C Count
25
Kappa 1
25.6198
Kappa 2
10.9505
Kappa 3
5.74218
Mol Log P
4.565000000000007
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
119.75
Chi 3 Ch
0
Dipole X
1.9215
Dipole Y
2.92064
Dipole Z
-1.01952
Iac Mean
1.37994
In Ch Ikey
MHYBVRYBSLBMGT-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
海桐皮
Chi V 3 C
1.26726
Chi V 3 P
5.22087
Es Sum D O
13.348
Es Sum T N
0
E Adj Equ
468.574
E Adj Mag
632.156
Hba Count
2
Hbd Count
4
Iac Total
78.6571
Jurs Rasa
0.74088
Jurs Rncg
0.14402
Jurs Rncs
4.16661
Jurs Rpcg
0.23237
Jurs Rpcs
1.68371
Jurs Rpsa
0.25911
Jurs Sasa
638.302
Jurs Tasa
472.908
Jurs Tpsa
165.393
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
122.519
Shadow Xz
52.2652
Shadow Yz
47.1346
Shadow Nu
3.81227
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/海桐皮/structure/isoerysenegalensein E.mol2
Reference
1971
Chi V 3 Ch
0
Dipole Mag
3.64166
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
41.639
Es Sum Ss O
5.748
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.8072
Kappa 2 Am
9.09489
Kappa 3 Am
4.58485
Num Hdonors
4
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
6.038
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.365
Es Sum Aas N
0
Es Sum D Ch2
3.709
Es Sum Dds N
0
Es Sum Ds Ch
3.155
Es Sum Dss C
1.198
Es Sum S Ch3
5.454
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-434.937
Jurs Dpsa 3
81.571
Jurs Fnsa 1
0.84069
Jurs Fnsa 2
-2.26722
Jurs Fnsa 3
-0.11682
Jurs Fpsa 1
0.1593
Jurs Fpsa 2
0.13743
Jurs Fpsa 3
0.01097
Jurs Pnsa 1
536.619
Jurs Pnsa 2
-1447.17
Jurs Pnsa 3
-74.5631
Jurs Ppsa 1
101.683
Jurs Ppsa 3
7.00788
Jurs Wnsa 1
342.525
Jurs Wnsa 2
-923.731
Jurs Wnsa 3
-47.5938
Jurs Wpsa 1
64.9041
Jurs Wpsa 3
4.47314
Num Pi Bonds
0
Tcm Name En
Erythrina variegate
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
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
0.176
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.003
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
4.805
Admet Ext Ppb
-0.899167
Drug Likeness
0.433
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
2
Es Count Dss C
4
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
26
Num Ring Bonds
17
Organic Count
31
Rad Of Gyration
3.52735
Shadow Xyfrac
0.48815
Shadow Xzfrac
0.70588
Shadow Yzfrac
0.71594
Strain Energy
33.48
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
422.173
Molecular Sasa
646.907
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.8009
Shadow Ylength
14.9387
Shadow Zlength
4.40705
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)CC(C(=C)C)O)O)C
Molecular Savol
569.414
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.514257
Admet Solubility
-4.774
Canonical Smiles
CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)CC(C(=C)C)O)O)C
Herb Alias Names
478158-77-95,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-oneCHEMBL559714AKOS032948331FS-8654DA-645365,7-DIHYDROXY-6-(2-HYDROXY-3-METHYLBUT-3-EN-1-YL)-3-(4-HYDROXYPHENYL)-8-(3-METHYLBUT-2-EN-1-YL)CHROMEN-4-ONE
Minimized Energy
4.53
Molecular Weight
422.170
Molecular Volume
343.34
Molecular Weight
422.47
Num Macro Chains
0
Molecular Formula
C25H26O6
Molecular Formula
C25H26O6
Molecular Formula
C25H26O6
Num Rotatable Bonds
6
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
-4.756
Admet Ext Hepatotoxic
-0.028411
Admet Unknown Alog P98
0
Molecular Surface Area
438.09
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
0
Molecular Fractional Polar Sasa
0.296
Admet Ext Ppb Applicability#Md
12.5232
Fda Maximum Daily Dose (Fdamdd)
0.229
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2078
Admet Ext Ppb Applicability#Mdpvalue
0.025052
Molecular Fractional Polar Surface Area
0.244
Admet Ext Hepatotoxic Applicability#Md
12.4356
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001872
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.5e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.433