ITCMDBv1
IngredientID 2479

3',4',5,7-tetrahydroxy-5',8-diprenylflavanone

C25H28O6

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Herb: 3Ingredient: 1Target: 7Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2479
Core Entity Id
5942
Source Entity Count
1
Preferred Name
3',4',5,7-tetrahydroxy-5',8-diprenylflavanone
Name En
Pubchem Id
14539875
Smiles Canonical
CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
Molecular Formula
C25H28O6
Molecular Weight
424.4930
Inchikey
HCBKENVWCDLQOA-JOCHJYFZSA-N
Inchi
InChI=1S/C25H28O6/c1-13(2)5-7-15-9-16(10-21(29)24(15)30)22-12-20(28)23-19(27)11-18(26)17(25(23)31-22)8-6-14(3)4/h5-6,9-11,22,26-27,29-30H,7-8,12H2,1-4H3/t22-/m1/s1
Isomeric Smiles
CC(=CCC1=C(C(=CC(=C1)[C@H]2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
Cas Id
124596-89-0
Ob Score
1.2100
Mol Logp
5.2329
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.3870
Polar Surface Area
107.2200
Molecular Volume
361.1700
Alogp
5.8450

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(2R)-2-[3,4-Dihydroxy-5-(3-Methylbut-2-Enyl)Phenyl]-5,7-Dihydroxy-8-(3-Methylbut-2-Enyl)Chroman-4-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R)-2-[3,4-Dihydroxy-5-(3-Methylbut-2-Enyl)Phenyl]-5,7-Dihydroxy-8-(3-Methylbut-2-Enyl)Chroman-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3',4',5,7-tetrahydroxy-5',8-diprenylflavanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3',4',5,7-tetrahydroxy-5',8-diprenylflavanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3',4',5,7-tetrahydroxy-5',8-diprenylflavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1170819
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1170819
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gancaonin E
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gancaonin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gancaonin e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-3',4',5,7-Tetrahydroxy-5',8-diprenylflavanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
124596-89-0
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxy-5-((E)-3-methyl-but-2-enyl)-phenyl)-5,7-dihydroxy-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-[3,4-Dihydroxy-5-((E)-3-methyl-but-2-enyl)-phenyl]-5,7-dihydroxy-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4h-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
4',5,5',7-Tetrahydroxy-3',8-bis(3-methyl-2-butenyl)flavanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1LA3E4
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6KJ0
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20bulj
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:175410
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK4B4006
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID10924869
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavanone base + 4O, 2Prenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12140402
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1170822
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R)-2-[3,4-Dihydroxy-5-(3-Methylbut-2-Enyl)Phenyl]-5,7-Dihydroxy-8-(3-Methylbut-2-Enyl)Chroman-4-One(2R)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-4-chromanoneSCHEMBL1170819Gancaonin E(S)-3',4',5,7-Tetrahydroxy-5',8-diprenylflavanone124596-89-02-(3,4-Dihydroxy-5-((E)-3-methyl-but-2-enyl)-phenyl)-5,7-dihydroxy-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one2-[3,4-Dihydroxy-5-((E)-3-methyl-but-2-enyl)-phenyl]-5,7-dihydroxy-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4h-chromen-4-one2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one4',5,5',7-Tetrahydroxy-3',8-bis(3-methyl-2-butenyl)flavanoneAC1LA3E4AC1Q6KJ0ACMC-20buljCHEBI:175410CTK4B4006DTXSID10924869Flavanone base + 4O, 2PrenylLMPK12140402SCHEMBL1170822

Cross References

Trusted external identifiers retained for this final record.

Cas
124596-89-0
Herb
HBIN006363HBIN007254HBIN027176
Npass
NPC263394
Tcmid
8137
Tcmsp
MOL004862
Sym Map
SMIT06709SMIT15454
Tcm Id
8332
Pub Chem
14539875480770
Tcmbank
TCMBANKIN018979TCMBANKIN036373TCMBANKIN047760
Etcm Ingredient
(2R)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one
Itcmdb Generated
ITX-INGREDIENT-EF8C7669F22A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.42162
Jx
2.01292
Jy
2.08597
Bic
0.63453
Cic
1.53257
Phi
6.88774
Sic
0.69065
Log D
5.834
Sc 0
31
Sc 1
33
Sc 2
48
Type
Other ingredients
Alog P
5.845
Chi 0
22.8695
Chi 1
14.5783
Chi 2
14.0745
In Ch I
InChI=1S/C25H28O6/c1-13(2)5-7-15-9-16(10-21(29)24(15)30)22-12-20(28)23-19(27)11-18(26)17(25(23)31-22)8-6-14(3)4/h5-6,9-11,22,26-27,29-30H,7-8,12H2,1-4H3/t22-/m1/s1
Mol Wt
424.4930000000002
Pmi X
390.644
Cas Id
124596-89-0
Energy
40.96
Sc 3 C
13
Sc 3 P
62
Smiles
CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
Zagreb
162
Chi 3 C
2.83503
Chi 3 P
10.8624
Chi V 0
18.1908
Chi V 1
10.1719
Chi V 2
8.35024
Kappa 1
25.6198
Kappa 2
10.9505
Kappa 3
6.11862
Mol Log P
5.232900000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
120.609
Chi 3 Ch
0
Dipole X
-4.64372
Dipole Y
-2.55193
Dipole Z
0.24166
Iac Mean
1.37057
In Ch Ikey
HCBKENVWCDLQOA-JOCHJYFZSA-N
Is Chiral
0
Ob Score
1.211.2104899831.21049
Suppress
0
Chi V 3 C
1.3826
Chi V 3 P
5.25716
Es Sum D O
12.885
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
0.6968
Jurs Rncg
0.13458
Jurs Rncs
4.64329
Jurs Rpcg
0.19516
Jurs Rpcs
1.46128
Jurs Rpsa
0.30319
Jurs Sasa
670.019
Jurs Tasa
466.87
Jurs Tpsa
203.149
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
124.728
Shadow Xz
56.4764
Shadow Yz
35.8316
Shadow Nu
4.47327
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/3233.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
5.30422
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
41.096
Es Sum Ss O
6.11
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
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
4.246
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.69
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.821
Es Sum Dss C
1.782
Es Sum S Ch3
7.721
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-501.434
Jurs Dpsa 3
92.6602
Jurs Fnsa 1
0.87419
Jurs Fnsa 2
-2.34115
Jurs Fnsa 3
-0.12807
Jurs Fpsa 1
0.1258
Jurs Fpsa 2
0.10998
Jurs Fpsa 3
0.01023
Jurs Pnsa 1
585.727
Jurs Pnsa 2
-1568.61
Jurs Pnsa 3
-85.8059
Jurs Ppsa 1
84.2926
Jurs Ppsa 3
6.8543
Jurs Wnsa 1
392.448
Jurs Wnsa 2
-1051
Jurs Wnsa 3
-57.4916
Jurs Wpsa 1
56.4777
Jurs Wpsa 3
4.59251
Num Pi Bonds
0
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
0.711
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.733
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
5.845
Admet Ext Ppb
0.169924
Drug Likeness
0.387
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
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
6
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
17
Organic Count
31
Rad Of Gyration
3.52164
Shadow Xyfrac
0.58409
Shadow Xzfrac
0.76923
Shadow Yzfrac
0.7506
Strain Energy
37.15
Es Count Ss Ch2
3
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
424.189
Molecular Sasa
656.587
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1225
Shadow Ylength
11.7832
Shadow Zlength
4.05128
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C(C(=CC(=C1)[C@H]2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
Molecular Savol
575.587
Molecule Weight
424.53
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
1.08666
Admet Solubility
-5.751
Canonical Smiles
CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
Herb Alias Names
SCHEMBL1170819
Minimized Energy
3.81
Molecular Weight
424.190
Molecular Volume
361.17
Molecular Weight
424.49
Molecule Formula
C25H28O6
Num Macro Chains
0
Molecular Formula
C25H28O6
Molecular Formula
C25H28O6
Molecular Formula
C25H28O6
Num Rotatable Bonds
5
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
5
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-4.731
Admet Ext Hepatotoxic
0.954606
Admet Unknown Alog P98
0
Molecular Surface Area
444.38
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
0.291
Admet Ext Ppb Applicability#Md
12.6548
Fda Maximum Daily Dose (Fdamdd)
0.813
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.3573
Admet Ext Ppb Applicability#Mdpvalue
0.017026
Molecular Fractional Polar Surface Area
0.241
Admet Ext Hepatotoxic Applicability#Md
12.8358
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
4e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.387