ITCMDBv1
IngredientID 9746

Afzelechin-(4alpha-8)-afzelechin

C30H26O10

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9746
Core Entity Id
14001
Source Entity Count
1
Preferred Name
Afzelechin-(4alpha-8)-afzelechin
Name En
Pubchem Id
442671
Smiles Canonical
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O
Molecular Formula
C30H26O10
Molecular Weight
546.5280
Inchikey
JESPWQGCCOLVKQ-AVFWISQGSA-N
Inchi
InChI=1S/C30H26O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-24-20(35)9-17(33)10-23(24)39-29(27(26)38)14-3-7-16(32)8-4-14/h1-10,12,22,26-29,31-38H,11H2/t22-,26-,27-,28+,29+/m0/s1
Isomeric Smiles
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O
Cas Id
Ob Score
Mol Logp
3.5838
Num H Donors
8
Num H Acceptors
10
Num Rotatable Bonds
3
Drug Likeness
0.1890
Polar Surface Area
180.3000
Molecular Volume
407.4800
Alogp
4.0490

Names

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

Name
Afzelechin-(4alpha-8)-afzelechin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Afzelechin-(4alpha-8)-afzelechin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
afzelechin-(4alpha-8)-afzelechin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,2'R,3S,3'S,4S)-2,2'-bis(4-hydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-[4,8'-bi-1-benzopyran]-3,3',5,5',7,7'-hexol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,2'R,3S,3'S,4S)-2,2'-bis(4-hydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-[4,8'-bi-1-benzopyran]-3,3',5,5',7,7'-hexol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S)-2-(4-hydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S)-2-(4-hydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
101339-37-1
Role
alias
Source
HERB_v2
Preferred
No
Name
101339-37-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AFZELECHIN-(4A->8)-AFZELECHIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
AFZELECHIN-(4A->8)-AFZELECHIN
Role
alias
Source
HERB_v2
Preferred
No
Name
Afzelechin-(4alpha->8)-afzelechin
Role
alias
Source
HERB_v2
Preferred
No
Name
Afzelechin-(4alpha->8)-afzelechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2508
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2508
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80331900
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80331900
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105694
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105694
Role
alias
Source
HERB_v2
Preferred
No
Name
afzelechin-(4α→8)-afzelechin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,2'R,3S,3'S,4S)-2,2'-bis(4-hydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-[4,8'-bi-1-benzopyran]-3,3',5,5',7,7'-hexol(2R,3S)-2-(4-hydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol101339-37-1AFZELECHIN-(4A->8)-AFZELECHINAfzelechin-(4alpha->8)-afzelechinCHEBI:2508DTXSID80331900Q27105694afzelechin-(4α→8)-afzelechin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014788HBIN014789
Npass
NPC261946
Tcmid
25944678
Pub Chem
442671
Tcmbank
TCMBANKIN040509TCMBANKIN058513

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.60869
Jx
1.49992
Jy
1.56446
Bic
0.61868
Cic
1.71323
Phi
6.76943
Sic
0.67808
Log D
4.04
Sc 0
40
Sc 1
45
Sc 2
68
Alog P
4.049
Chi 0
28.2918
Chi 1
19.1171
Chi 2
18.4751
In Ch I
InChI=1S/C30H26O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-24-20(35)9-17(33)10-23(24)39-29(27(26)38)14-3-7-16(32)8-4-14/h1-10,12,22,26-29,31-38H,11H2/t22-,26-,27-,28+,29+/m0/s1
Mol Wt
546.5280000000004
Pmi X
806.829
Energy
108.84
Sc 3 C
18
Sc 3 P
96
Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O
Zagreb
226
Chi 3 C
3.37894
Chi 3 P
15.854
Chi V 0
20.8389
Chi V 1
12.529
Chi V 2
10.0126
Kappa 1
30.0444
Kappa 2
12.1791
Kappa 3
5.7973
Mol Log P
3.583800000000007
Sc 3 Ch
0
Alog P Mr
140.824
Chi 3 Ch
0
Dipole X
3.65097
Dipole Y
4.38458
Dipole Z
1.4877
Iac Mean
1.45897
In Ch Ikey
JESPWQGCCOLVKQ-AVFWISQGSA-N
Is Chiral
0
Chi V 3 C
1.36328
Chi V 3 P
7.46073
Es Sum D O
0
Es Sum T N
0
E Adj Equ
719.354
E Adj Mag
963.895
Hba Count
2
Hbd Count
8
Iac Total
96.2926
Jurs Rasa
0.54619
Jurs Rncg
0.09767
Jurs Rncs
3.49548
Jurs Rpcg
0.09944
Jurs Rpcs
0.88871
Jurs Rpsa
0.4538
Jurs Sasa
674.793
Jurs Tasa
368.569
Jurs Tpsa
306.224
Num Atoms
40
Num Bonds
45
Num Rings
6
Shadow Xy
141.163
Shadow Xz
61.624
Shadow Yz
54.3006
Shadow Nu
3.19428
V Adj Equ
499.801
V Adj Mag
584.267
Mol2 Path
/TCM_database/2003_3d_all/208.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
5.89638
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
85.096
Es Sum Ss O
12.254
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
26.6898
Kappa 2 Am
10.1454
Kappa 3 Am
4.65397
Num Hdonors
8
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
6
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
15.396
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.118
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-422.639
Jurs Dpsa 3
126.298
Jurs Fnsa 1
0.81316
Jurs Fnsa 2
-3.24372
Jurs Fnsa 3
-0.17445
Jurs Fpsa 1
0.18683
Jurs Fpsa 2
0.21792
Jurs Fpsa 3
0.01271
Jurs Pnsa 1
548.716
Jurs Pnsa 2
-2188.83
Jurs Pnsa 3
-117.715
Jurs Ppsa 1
126.077
Jurs Ppsa 3
8.58302
Jurs Wnsa 1
370.27
Jurs Wnsa 2
-1477.01
Jurs Wnsa 3
-79.4335
Jurs Wpsa 1
85.0756
Jurs Wpsa 3
5.79176
Num Pi Bonds
0
Admet Psa 2 D
184.384
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
8
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.061
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.736
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
8
Admet Alog P98
4.049
Admet Ext Ppb
-4.59852
Drug Likeness
0.189
Es Count Aa Ch
11
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
13
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
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
10
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
34
Organic Count
40
Rad Of Gyration
4.22402
Shadow Xyfrac
0.55117
Shadow Xzfrac
0.70679
Shadow Yzfrac
0.67724
Strain Energy
92.49
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
546.153
Molecular Sasa
731.256
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.6885
Shadow Ylength
15.3467
Shadow Zlength
5.22447
Admet Bbb Level
4
Isomeric Smiles
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O
Molecular Savol
649.605
Num Atom Classes
36
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
2.60826
Admet Solubility
-6.249
Canonical Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O
Herb Alias Names
Afzelechin-(4alpha->8)-afzelechin101339-37-1(2R,3S)-2-(4-hydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triolCHEBI:2508DTXSID80331900AFZELECHIN-(4A->8)-AFZELECHINQ27105694(2R,2'R,3S,3'S,4S)-2,2'-bis(4-hydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-[4,8'-bi-1-benzopyran]-3,3',5,5',7,7'-hexol
Minimized Energy
16.35
Molecular Volume
407.48
Molecular Weight
546.5 g/mol
Num Macro Chains
0
Molecular Formula
C30H26O10
Molecular Formula
C30H26O10
Num Rotatable Bonds
3
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
40
Num Explicit Bonds
45
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
3
Molecular Polar Sasa
312.725
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-3.747
Admet Ext Hepatotoxic
-1.42374
Admet Unknown Alog P98
0
Molecular Surface Area
488.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
180.3
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.427
Admet Ext Ppb Applicability#Md
13.7193
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.982
Admet Ext Ppb Applicability#Mdpvalue
0.000357
Molecular Fractional Polar Surface Area
0.369
Admet Ext Hepatotoxic Applicability#Md
10.7236
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.014378