ITCMDBv1
IngredientID 13906

Catechin-(4.alpha.→8)catechin

C30H26O12

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 4Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13906
Core Entity Id
18625
Source Entity Count
1
Preferred Name
Catechin-(4.alpha.→8)catechin
Name En
Pubchem Id
146798
Smiles Canonical
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
Molecular Formula
C30H26O12
Molecular Weight
578.5260
Inchikey
XFZJEEAOWLFHDH-AVFWISQGSA-N
Inchi
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/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)O)C6=CC(=C(C=C6)O)O)O
Cas Id
23567-23-9
Ob Score
3.0137
Mol Logp
2.9950
Num H Donors
10
Num H Acceptors
12
Num Rotatable Bonds
3
Drug Likeness
0.1590
Polar Surface Area
220.7500
Molecular Volume
424.6300
Alogp
3.5650

Names

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

Name
Catechin-(4.Alpha.-->8)Catechin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Catechin-(4.alpha.→8)catechin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Catechin-(4.alpha.→8)catechin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-trans-proanthocyanidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-trans-proanthocyanidin
Role
alias
Source
HERB_v2
Preferred
No
Name
23567-23-9
Role
alias
Source
HERB_v2
Preferred
No
Name
23567-23-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2TC1A0KEAQ
Role
alias
Source
HERB_v2
Preferred
No
Name
2TC1A0KEAQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:75630
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:75630
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL501490
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL501490
Role
alias
Source
HERB_v2
Preferred
No
Name
Catechin(4a->8)catechin
Role
alias
Source
HERB_v2
Preferred
No
Name
Catechin(4a->8)catechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Proanthocyanidin B3
Role
alias
Source
HERB_v2
Preferred
No
Name
Proanthocyanidin B3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Procyanidin B3
Role
alias
Source
HERB_v2
Preferred
No
Name
Procyanidin B3
Role
alias
Source
itcmdb_public
Preferred
No
Name
catechin-(4alpha->8)-catechin
Role
alias
Source
HERB_v2
Preferred
No
Name
catechin-(4alpha->8)-catechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
昆明山海棠;覆盆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUN MING SHAN HAI TANG;FU PEN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GIaucousback Threewingnut ;Red-and-Yellow Garden Raspberry
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Catechin-(4.Alpha.-->8)Catechin(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol2,3-trans-proanthocyanidin23567-23-92TC1A0KEAQCHEBI:75630CHEMBL501490Catechin(4a->8)catechinProanthocyanidin B3Procyanidin B3catechin-(4alpha->8)-catechin昆明山海棠;覆盆子KUN MING SHAN HAI TANG;FU PEN ZIGIaucousback Threewingnut ;Red-and-Yellow Garden Raspberry

Cross References

Trusted external identifiers retained for this final record.

Cas
23567-23-9
Herb
HBIN019930
Npass
NPC58190
Tcmid
1787031840
Tcmsp
MOL000573
Sym Map
SMIT03136SMIT17311
Pub Chem
146798
Tcmbank
TCMBANKIN057009
Itcmdb Generated
ITX-INGREDIENT-1828E51BF62D

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.53479
Jx
1.4999
Jy
1.57051
Bic
0.60088
Cic
1.85752
Phi
7.1913
Sic
0.65552
Log D
3.556
Sc 0
42
Sc 1
47
Sc 2
72
Type
Other ingredients
Alog P
3.565
Chi 0
30.0323
Chi 1
19.9385
Chi 2
19.4906
In Ch I
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1
Mol Wt
578.5260000000004
Pmi X
951.159
Cas Id
23567-23-9
Energy
104.78
Sc 3 C
20
Sc 3 P
102
Smiles
c1([H])c(O[H])c([H])c(O[C@]([H])(c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@@]([H])(O[H])[C@]3([H])c4c(O[C@]([H])(c5c([H])c([H])c(O[H])c(O[H])c5[H])[C@](O[H])([H])C6([H])[H])c6c(O[H])c([H])c4O[H])c3c1O[H]
Zagreb
238
Chi 3 C
3.7444
Chi 3 P
17.0105
Chi V 0
21.5786
Chi V 1
12.8095
Chi V 2
10.3258
Kappa 1
31.9611
Kappa 2
12.6543
Kappa 3
5.99769
Mol Log P
2.995000000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
144.213
Chi 3 Ch
0
Dipole X
4.04283
Dipole Y
0.74053
Dipole Z
1.18657
Iac Mean
1.49279
In Ch Ikey
XFZJEEAOWLFHDH-AVFWISQGSA-N
Is Chiral
0
Ob Score
3.0136929353.014
Suppress
0
Tcm Name
昆明山海棠;覆盆子
Chi V 3 C
1.4724
Chi V 3 P
7.67349
Es Sum D O
0
Es Sum T N
0
E Adj Equ
768.077
E Adj Mag
1032.47
Hba Count
2
Hbd Count
10
Iac Total
101.51
Jurs Rasa
0.46793
Jurs Rncg
0.08535
Jurs Rncs
3.12761
Jurs Rpcg
0.08119
Jurs Rpcs
0.74521
Jurs Rpsa
0.53206
Jurs Sasa
694.749
Jurs Tasa
325.094
Jurs Tpsa
369.654
Num Atoms
42
Num Bonds
47
Num Rings
6
Shadow Xy
146.891
Shadow Xz
62.1964
Shadow Yz
58.3638
Shadow Nu
3.21009
Tcm Name2
KUN MING SHAN HAI TANG;FU PEN ZI
V Adj Equ
529.558
V Adj Mag
616.131
Mol2 Path
/TCM_database/2003_3d_all/7031.mol2
Reference
612658
Chi V 3 Ch
0
Dipole Mag
4.27794
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
105.362
Es Sum Ss O
12.107
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
28.5164
Kappa 2 Am
10.5916
Kappa 3 Am
4.84412
Num Hdonors
10
Num Chains
13
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
10.777
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.323
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
-424.722
Jurs Dpsa 3
147.475
Jurs Fnsa 1
0.80566
Jurs Fnsa 2
-3.67786
Jurs Fnsa 3
-0.19765
Jurs Fpsa 1
0.19433
Jurs Fpsa 2
0.27784
Jurs Fpsa 3
0.01462
Jurs Pnsa 1
559.735
Jurs Pnsa 2
-2555.18
Jurs Pnsa 3
-137.315
Jurs Ppsa 1
135.013
Jurs Ppsa 3
10.1608
Jurs Wnsa 1
388.875
Jurs Wnsa 2
-1775.21
Jurs Wnsa 3
-95.3992
Jurs Wpsa 1
93.8002
Jurs Wpsa 3
7.05919
Num Pi Bonds
0
Tcm Name En
GIaucousback Threewingnut ;Red-and-Yellow Garden Raspberry
Admet Psa 2 D
226.015
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
10
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.177
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.581
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
10
Admet Alog P98
3.565
Admet Ext Ppb
-8.50026
Drug Likeness
0.159
Es Count Aa Ch
9
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
15
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
12
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
34
Organic Count
42
Rad Of Gyration
4.33337
Shadow Xyfrac
0.54882
Shadow Xzfrac
0.70152
Shadow Yzfrac
0.7
Strain Energy
83.55
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
578.142
Molecular Sasa
750.526
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.8702
Shadow Ylength
15.8651
Shadow Zlength
5.25535
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)O)C6=CC(=C(C=C6)O)O)O
Molecular Savol
667.87
Molecule Weight
578.56
Num Atom Classes
42
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
2.33259
Admet Solubility
-7.591
Canonical Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
Herb Alias Names
Procyanidin B323567-23-9Proanthocyanidin B3CHEBI:756302TC1A0KEAQCatechin(4a->8)catechin2,3-trans-proanthocyanidinCHEMBL501490(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triolcatechin-(4alpha->8)-catechin
Minimized Energy
21.23
Molecular Volume
424.63
Molecular Weight
578.52
Num Macro Chains
0
Molecular Formula
C30H26O12
Molecular Formula
C30H26O12
Num Rotatable Bonds
3
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
42
Num Explicit Bonds
47
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
3
Molecular Polar Sasa
383.728
Num Bridge Head Atoms
0
Num Chain Assemblies
13
Num Meso Stereo Atoms
0
Molecular Solubility
-2.507
Admet Ext Hepatotoxic
0.137746
Admet Unknown Alog P98
0
Molecular Surface Area
510.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
10
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
220.75
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.511
Admet Ext Ppb Applicability#Md
15.5021
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.5304
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.432
Admet Ext Hepatotoxic Applicability#Md
11.1949
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003273