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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13918
- Core Entity Id
- 18639
- Source Entity Count
- 1
- Preferred Name
- (+)-catechin-pentaacetate
- Name En
- Pubchem Id
- 5315742
- Smiles Canonical
- CC(=O)OC1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC1C3=CC(=C(C=C3)OC(=O)C)OC(=O)C
- Molecular Formula
- C25H24O11
- Molecular Weight
- 500.4560
- Inchikey
- BKYWAYNSDFXIPL-LOSJGSFVSA-N
- Inchi
- InChI=1S/C25H24O11/c1-12(26)31-18-9-21(33-14(3)28)19-11-24(35-16(5)30)25(36-22(19)10-18)17-6-7-20(32-13(2)27)23(8-17)34-15(4)29/h6-10,24-25H,11H2,1-5H3/t24-,25+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)O[C@@H]1C3=CC(=C(C=C3)OC(=O)C)OC(=O)C
- Cas Id
- 16198-01-9
- Ob Score
- 27.5848
- Mol Logp
- 2.9957
- Num H Donors
- 0
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4270
- Polar Surface Area
- 140.7300
- Molecular Volume
- 389.6400
- Alogp
- 2.4390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Catechin-Pentaacetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Catechin-Pentaacetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Catechin-pentaacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Catechin-pentaacetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-catechin-pentaacetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-catechin-pentaacetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginkgo Nut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Catechin pentaacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-catechin-pentaacetate
Role
alias
Source
TCMBank
Preferred
No
Name
16198-01-9
Role
alias
Source
HERB_v2
Preferred
No
Name
16198-01-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Acetyloxy)-5-((2R,3S)-3,5,7-tris(acetyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(Acetyloxy)-5-((2R,3S)-3,5,7-tris(acetyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-3,5,7-triol, 2-[3,4-bis(acetyloxy)phenyl]-3,4-dihydro-, 3,5,7-triacetate, (2R,3S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-3,5,7-triol, 2-[3,4-bis(acetyloxy)phenyl]-3,4-dihydro-, 3,5,7-triacetate, (2R,3S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
BSPBio_003366
Role
alias
Source
TCMBank
Preferred
No
Name
Catechin pentaacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Catechol, pentaacetate, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Catechol, pentaacetate, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DivK1c_006437
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001381
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002222
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004790
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007358
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002586
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002494
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002222
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001633
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1600537
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000341
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001767
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001723
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001904
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000588
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001742
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S)-5,7-diacetoxy-2-(3,4-diacetoxyphenyl)chroman-3-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)chroman-3-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)chroman-3-yl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(2R,3S)-5,7-diacetoxy-2-(3,4-diacetoxyphenyl)-3-chromanyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(2R,3S)-5,7-diacetoxy-2-(3,4-diacetoxyphenyl)chroman-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Epicatechin-Pentaacetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-Epicatechin-pentaacetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-epicatechin-pentaacetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-Epicatechin-pentaacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-Bis(acetoxy)phenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triyltriacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
84282-42-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
BKYWAYNSDFXIPL-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1336025
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301004591
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 282-687-9
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL719420
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白果BAI GUOGinkgo Nut((2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl) acetate(+)-Catechin pentaacetate16198-01-92-(Acetyloxy)-5-((2R,3S)-3,5,7-tris(acetyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl acetic acid2H-1-Benzopyran-3,5,7-triol, 2-[3,4-bis(acetyloxy)phenyl]-3,4-dihydro-, 3,5,7-triacetate, (2R,3S)-BSPBio_003366Catechin pentaacetateCatechol, pentaacetate, (+)-DivK1c_006437KBio1_001381KBio2_002222KBio2_004790KBio2_007358KBio3_002586KBioGR_002494KBioSS_002222SPBio_001633SPECTRUM1600537SpecPlus_000341Spectrum2_001767Spectrum3_001723Spectrum4_001904Spectrum5_000588Spectrum_001742[(2R,3S)-5,7-diacetoxy-2-(3,4-diacetoxyphenyl)chroman-3-yl] acetate[(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate[(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)chroman-3-yl] acetate[(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)chroman-3-yl] ethanoateacetic acid [(2R,3S)-5,7-diacetoxy-2-(3,4-diacetoxyphenyl)-3-chromanyl] esteracetic acid [(2R,3S)-5,7-diacetoxy-2-(3,4-diacetoxyphenyl)chroman-3-yl] ester(-)-Epicatechin-Pentaacetate(−)-Epicatechin-pentaacetate2-(3,4-Bis(acetoxy)phenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triyltriacetate84282-42-8BKYWAYNSDFXIPL-UHFFFAOYSA-NCHEMBL1336025DTXSID301004591EINECS 282-687-9SCHEMBL719420
Cross References
Trusted external identifiers retained for this final record.
Cas
16198-01-920194-41-6
Herb
HBIN019945HBIN025316HBIN025315
Npass
NPC311430NPC224941
Tcmid
3316258026866
Tcmsp
MOL002230MOL002231
Sym Map
SMIT01094SMIT01056SMIT15253
Pub Chem
53157423363314
Tcmbank
TCMBANKIN003342TCMBANKIN053053TCMBANKIN007080TCMBANKIN001257
Etcm Ingredient
(+)-Catechin-pentaacetate(-)-Epicatechin-pentaacetate
Itcmdb Generated
ITX-INGREDIENT-1833C7E18B5EITX-INGREDIENT-BA0384D32561ITX-INGREDIENT-0F1510B90F04ITX-INGREDIENT-6CACCC430D85
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43829
Jx
1.9982
Jy
2.14021
Bic
0.61237
Cic
1.73163
Phi
8.68821
Sic
0.66505
Log D
2.439
Sc 0
36
Sc 1
38
Sc 2
54
Type
Other ingredients
Alog P
2.439
Chi 0
26.5682
Chi 1
16.9216
Chi 2
16.6578
In Ch I
InChI=1S/C25H24O11/c1-12(26)31-18-9-21(33-14(3)28)19-11-24(35-16(5)30)25(36-22(19)10-18)17-6-7-20(32-13(2)27)23(8-17)34-15(4)29/h6-10,24-25H,11H2,1-5H3/t24-,25+/m0/s1
Mol Wt
500.4560000000003
Pmi X
570.159
Cas Id
16198-01-9
Energy
49.39
Sc 3 C
14
Sc 3 P
65
Smiles
CC(=O)OC1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC1C3=CC(=C(C=C3)OC(=O)C)OC(=O)Cc1(OC(C([H])([H])[H])=O)c([H])c(O[C@]([H])(c2c([H])c([H])c(OC(C([H])([H])[H])=O)c(OC(C([H])([H])[H])=O)c2[H])[C@@]([H])(OC(=O)C([H])([H])[H])C3([H])[H])c3c(OC(=O)C([H])([H])[H])c1[H]
Zagreb
184
Chi 3 C
3.51753
Chi 3 P
10.9258
Chi V 0
20.2393
Chi V 1
10.8098
Chi V 2
7.8693
Kappa 1
30.5402
Kappa 2
13.8752
Kappa 3
9.02911
Mol Log P
2.995700000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
119.756
Chi 3 Ch
0
Dipole X
-0.36192
Dipole Y
-0.27597
Dipole Z
0.24836
Iac Mean
1.50373
In Ch Ikey
BKYWAYNSDFXIPL-LOSJGSFVSA-N
Is Chiral
0
Ob Score
27.5848127.5848101927.585
Suppress
0
Tcm Name
白果
Chi V 3 C
1.06928
Chi V 3 P
4.77476
Es Sum D O
58.125
Es Sum T N
0
E Adj Equ
553.858
E Adj Mag
729.528
Hba Count
11
Hbd Count
0
Iac Total
90.2242
Jurs Rasa
0.63943
Jurs Rncg
0.10459
Jurs Rncs
0.64999
Jurs Rpcg
0.12133
Jurs Rpcs
1.2015
Jurs Rpsa
0.36056
Jurs Sasa
747.506
Jurs Tasa
477.98
Jurs Tpsa
269.526
Num Atoms
36
Num Bonds
38
Num Rings
3
Shadow Xy
140.315
Shadow Xz
60.3941
Shadow Yz
47.8191
Shadow Nu
3.6523
Tcm Name2
BAI GUO
V Adj Equ
417.351
V Adj Mag
474.842
Mol2 Path
/TCM_database/2003_3d_all/1251.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.51848
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
0
Es Sum Ss O
32.385
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
27.1427
Kappa 2 Am
11.5234
Kappa 3 Am
7.27987
Num Hdonors
0
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
5
Es Count T N
0
Es Sum Aa Ch
7.205
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.185
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-3.063
Es Sum S Ch3
6.044
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
183.819
Jurs Dpsa 3
87.4172
Jurs Fnsa 1
0.37704
Jurs Fnsa 2
-1.20731
Jurs Fnsa 3
-0.08415
Jurs Fpsa 1
0.62295
Jurs Fpsa 2
1.34904
Jurs Fpsa 3
0.03279
Jurs Pnsa 1
281.844
Jurs Pnsa 2
-902.467
Jurs Pnsa 3
-62.9014
Jurs Ppsa 1
465.663
Jurs Ppsa 3
24.5158
Jurs Wnsa 1
210.68
Jurs Wnsa 2
-674.599
Jurs Wnsa 3
-47.0192
Jurs Wpsa 1
348.086
Jurs Wpsa 3
18.3257
Num Pi Bonds
0
Tcm Name En
Ginkgo Nut
Admet Psa 2 D
140.084
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
0
Es Count Ss O
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.08
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.798
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
0
Admet Alog P98
2.439
Admet Ext Ppb
-3.95392
Drug Likeness
0.427
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
5
Es Count S Ch3
5
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
11
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
17
Organic Count
36
Rad Of Gyration
4.16036
Shadow Xyfrac
0.54271
Shadow Xzfrac
0.66053
Shadow Yzfrac
0.67551
Strain Energy
39.11
Es Count Ss Ch2
1
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
500.132
Molecular Sasa
711.606
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.274
Shadow Ylength
14.1482
Shadow Zlength
5.0034
Admet Bbb Level
4
Isomeric Smiles
CC(=O)O[C@H]1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)O[C@@H]1C3=CC(=C(C=C3)OC(=O)C)OC(=O)C
Molecular Savol
629.402
Molecule Weight
500.49
Num Atom Classes
36
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.50357
Admet Solubility
-3.182
Canonical Smiles
CC(=O)OC1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC1C3=CC(=C(C=C3)OC(=O)C)OC(=O)C
Herb Alias Names
Catechin pentaacetate16198-01-9CatechinPentaacetate[(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate(+)-Catechin pentaacetate2H-1-Benzopyran-3,5,7-triol, 2-[3,4-bis(acetyloxy)phenyl]-3,4-dihydro-, 3,5,7-triacetate, (2R,3S)-Catechol, pentaacetate, (+)-((2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl) acetate2-(Acetyloxy)-5-((2R,3S)-3,5,7-tris(acetyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl acetic acid
Minimized Energy
10.28
Molecular Weight
500.130
Molecular Volume
389.64
Molecular Weight
500.45500.451
Molecule Formula
C25H24O11
Num Macro Chains
0
Molecular Formula
C25H24O11
Molecular Formula
C25H24O11
Molecular Formula
C25H24O11
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
36
Num Explicit Bonds
38
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
11
Molecular Polar Sasa
187.032
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.336
Admet Ext Hepatotoxic
-1.918
Admet Unknown Alog P98
0
Molecular Surface Area
495.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
140.73
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.262
Admet Ext Ppb Applicability#Md
12.7611
Fda Maximum Daily Dose (Fdamdd)
0.223
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.7329
Admet Ext Ppb Applicability#Mdpvalue
0.012276
Molecular Fractional Polar Surface Area
0.283
Admet Ext Hepatotoxic Applicability#Md
10.6547
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.017524
Quantitative Estimate Of Drug Likeness（Qed）
0.427