ITCMDBv1
IngredientID 14376

Chrysophanol-8-o-beta-d-(6'-o-galloyl)-glucopyranoside

C28H24O13

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14376
Core Entity Id
19147
Source Entity Count
1
Preferred Name
Chrysophanol-8-o-beta-d-(6'-o-galloyl)-glucopyranoside
Name En
Pubchem Id
5315852
Smiles Canonical
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
Molecular Formula
C28H24O13
Molecular Weight
568.4870
Inchikey
KBGOIDOUXFNKHS-DPALUKPESA-N
Inchi
InChI=1S/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3/t18-,23-,25+,26-,28-/m1/s1
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
Cas Id
Ob Score
1.9200
Mol Logp
0.6362
Num H Donors
7
Num H Acceptors
13
Num Rotatable Bonds
5
Drug Likeness
0.1300
Polar Surface Area
220.5000
Molecular Volume
412.2800
Alogp
2.1980

Names

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

Name
Chrysophanol-8-O-Beta-D-(6'-O-Galloyl)-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chrysophanol-8-O-beta-D-(6'-O-galloyl)-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chrysophanol-8-O-beta-D-(6'-O-galloyl)-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chrysophanol-8-o-beta-d-(6'-o-galloyl)-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chrysophanol-8-o-beta-d-(6'-o-galloyl)-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
266997-57-3
Role
alias
Source
HERB_v2
Preferred
No
Name
266997-57-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(8-hydroxy-6-methyl-9,10-dioxo-1-anthryl)oxy]-2-tetrahydropyranyl]methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(8-hydroxy-9,10-diketo-6-methyl-1-anthryl)oxy]tetrahydropyran-2-yl]methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
A-D-(6 inverted exclamation mark -O-galloyl)glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
A-D-(6 inverted exclamation marka-O-galloyl)glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSTKE
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL109609
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL109609
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL109609
Role
alias
Source
TCMBank
Preferred
No
Name
CS-0226959
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0226959
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysophanol 8-(6-O-galloyl-beta-D-glucopyranoside)
Role
alias
Source
TCMBank
Preferred
No
Name
Chrysophanol 8-O-
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysophanol 8-O-|A-D-(6 inverted exclamation mark -O-galloyl)glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysophanol 8-O-|A-D-(6 inverted exclamation marka-O-galloyl)glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9953
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9953
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxo-anthracen-1-yl)oxy-oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(8-hydroxy-6-methyl-9,10-dioxo-1-anthryl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
chrysophanol-8-o-beta-d-(6'-o-galloyl)-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

266997-57-33,4,5-trihydroxybenzoic acid [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(8-hydroxy-6-methyl-9,10-dioxo-1-anthryl)oxy]-2-tetrahydropyranyl]methyl ester3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(8-hydroxy-9,10-diketo-6-methyl-1-anthryl)oxy]tetrahydropyran-2-yl]methyl esterA-D-(6 inverted exclamation mark -O-galloyl)glucopyranosideA-D-(6 inverted exclamation marka-O-galloyl)glucopyranosideAC1NSTKECHEMBL109609CS-0226959Chrysophanol 8-(6-O-galloyl-beta-D-glucopyranoside)Chrysophanol 8-O-Chrysophanol 8-O-|A-D-(6 inverted exclamation mark -O-galloyl)glucopyranosideChrysophanol 8-O-|A-D-(6 inverted exclamation marka-O-galloyl)glucopyranosideHY-N9953[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxo-anthracen-1-yl)oxy-oxan-2-yl]methyl 3,4,5-trihydroxybenzoate[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(8-hydroxy-6-methyl-9,10-dioxo-1-anthryl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020483
Npass
NPC105591
Tcmid
307753616
Tcmsp
MOL002245
Sym Map
SMIT04526SMIT19137
Pub Chem
5315852
Tcmbank
TCMBANKIN041527
Etcm Ingredient
Chrysophanol-8-O-beta-D-(6'-O-galloyl)-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-2495C71EC18E

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.17147
Jx
1.31793
Jy
1.39866
Bic
0.71516
Cic
1.18607
Phi
7.66908
Sic
0.77861
Log D
1.769
Sc 0
41
Sc 1
45
Sc 2
68
Alog P
2.198
Chi 0
29.7478
Chi 1
19.3828
Chi 2
18.6142
In Ch I
InChI=1S/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3/t18-,23-,25+,26-,28-/m1/s1
Mol Wt
568.4870000000004
Pmi X
825.193
Energy
56.85
Sc 3 C
19
Sc 3 P
95
Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
Zagreb
226
Chi 3 C
3.54723
Chi 3 P
16.6147
Chi V 0
21.2153
Chi V 1
12.2304
Chi V 2
9.63768
Kappa 1
32.3951
Kappa 2
13.1574
Kappa 3
6.4
Mol Log P
0.6362199999999998
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
136.418
Chi 3 Ch
0
Dipole X
3.99777
Dipole Y
-7.53899
Dipole Z
0.48208
Iac Mean
1.51851
In Ch Ikey
KBGOIDOUXFNKHS-DPALUKPESA-N
Is Chiral
0
Ob Score
1.921.9203438551.920344
Suppress
1
Chi V 3 C
1.38152
Chi V 3 P
6.82718
Es Sum D O
38.98
Es Sum T N
0
E Adj Equ
719.354
E Adj Mag
963.895
Hba Count
6
Hbd Count
7
Iac Total
98.7031
Jurs Rasa
0.47088
Jurs Rncg
0.08197
Jurs Rncs
3.10915
Jurs Rpcg
0.13289
Jurs Rpcs
1.0913
Jurs Rpsa
0.52911
Jurs Sasa
782.195
Jurs Tasa
368.327
Jurs Tpsa
413.867
Num Atoms
41
Num Bonds
45
Num Rings
5
Shadow Xy
152.64
Shadow Xz
65.7712
Shadow Yz
47.1501
Shadow Nu
4.49431
V Adj Equ
506.396
V Adj Mag
584.267
Mol2 Path
/TCM_database/2003_3d_all/1389.mol2
Reference
783
Chi V 3 Ch
0
Dipole Mag
8.54698
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
70.454
Es Sum Ss O
16.323
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
28.7863
Kappa 2 Am
10.923
Kappa 3 Am
5.11351
Num Hdonors
7
Num Chains
13
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
8.584
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.272
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.366
Es Sum S Ch3
1.653
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-487.05
Jurs Dpsa 3
166.512
Jurs Fnsa 1
0.81133
Jurs Fnsa 2
-3.83521
Jurs Fnsa 3
-0.18993
Jurs Fpsa 1
0.18866
Jurs Fpsa 2
0.41588
Jurs Fpsa 3
0.02295
Jurs Pnsa 1
634.622
Jurs Pnsa 2
-2999.88
Jurs Pnsa 3
-148.559
Jurs Ppsa 1
147.573
Jurs Ppsa 3
17.953
Jurs Wnsa 1
496.398
Jurs Wnsa 2
-2346.49
Jurs Wnsa 3
-116.202
Jurs Wpsa 1
115.43
Jurs Wpsa 3
14.0427
Num Pi Bonds
0
Admet Psa 2 D
224.401
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
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.698
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.661
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
13
Num H Donors
7
Admet Alog P98
2.198
Admet Ext Ppb
-16.3707
Drug Likeness
0.13
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
11
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
1
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
13
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
28
Organic Count
41
Rad Of Gyration
5.05785
Shadow Xyfrac
0.53369
Shadow Xzfrac
0.7545
Shadow Yzfrac
0.74091
Strain Energy
53.81
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
568.122
Molecular Sasa
735.31
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.7934
Shadow Ylength
14.4496
Shadow Zlength
4.40408
Admet Bbb Level
4
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
Molecular Savol
655.121
Molecule Weight
568.52
Num Atom Classes
38
Num Bridge Bonds
0
Num H Acceptors
13
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.88343
Admet Solubility
-5.669
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
Herb Alias Names
Chrysophanol 8-O-|A-D-(6 inverted exclamation marka-O-galloyl)glucopyranoside266997-57-3CHEMBL109609HY-N9953[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoateCS-0226959Chrysophanol 8-O-|A-D-(6 inverted exclamation mark -O-galloyl)glucopyranoside
Minimized Energy
3.04
Molecular Weight
568.120
Molecular Volume
412.28
Molecular Weight
568.5 g/mol
Num Macro Chains
0
Molecular Formula
C28H24O13
Molecular Formula
C28H24O13
Molecular Formula
C28H24O13
Num Rotatable Bonds
5
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
41
Num Explicit Bonds
45
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4526.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
363.772
Num Bridge Head Atoms
0
Num Chain Assemblies
12
Num Meso Stereo Atoms
0
Molecular Solubility
-3.402
Admet Ext Hepatotoxic
-0.535981
Admet Unknown Alog P98
0
Molecular Surface Area
515.01
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
13
Molecular Polar Surface Area
220.5
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.494
Admet Ext Ppb Applicability#Md
14.2287
Fda Maximum Daily Dose (Fdamdd)
0.033
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.628
Admet Ext Ppb Applicability#Mdpvalue
3.6e-05
Molecular Fractional Polar Surface Area
0.428
Admet Ext Hepatotoxic Applicability#Md
12.9421
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
2e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.130