ITCMDBv1
IngredientID 2554

[(2r,3r,4s,5s,6r)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

C27H24O18

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Herb: 8Ingredient: 1Target: 9Links: 26
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2554
Core Entity Id
6026
Source Entity Count
1
Preferred Name
[(2r,3r,4s,5s,6r)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Name En
Pubchem Id
11969002
Smiles Canonical
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
Molecular Formula
C27H24O18
Molecular Weight
636.4710
Inchikey
LLENXGNWVNSBQG-WPNCQGPHSA-N
Inchi
InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27-/m1/s1
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
Cas Id
79886-49-0
Ob Score
3.0137
Mol Logp
-0.2769
Num H Donors
11
Num H Acceptors
18
Num Rotatable Bonds
7
Drug Likeness
0.0900
Polar Surface Area
310.6600
Molecular Volume
450.0100
Alogp
1.4380

Names

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

Name
[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-2-(3,4,5-Trihydroxybenzoyl)Oxy-6-[(3,4,5-Trihydroxybenzoyl)Oxymethyl]Oxan-3-Yl] 3,4,5-Trihydroxybenzoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-2-(3,4,5-Trihydroxybenzoyl)Oxy-6-[(3,4,5-Trihydroxybenzoyl)Oxymethyl]Oxan-3-Yl] 3,4,5-Trihydroxybenzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2r,3r,4s,5s,6r)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(2r,3r,4s,5s,6r)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-6-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-3-tetrahydropyranyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)carbonyloxy-6-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,6-Tri-O-Galloyl-Glucose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2,6-Tri-O-galloyl-glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,6-tri-O-galloylglucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
大黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal Rhubarb
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] ester3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-6-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-3-tetrahydropyranyl] ester[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)carbonyloxy-6-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate1,2,6-Tri-O-Galloyl-Glucose1,2,6-tri-O-galloylglucose大黄DA HUANGMedicinal Rhubarb

Cross References

Trusted external identifiers retained for this final record.

Cas
79886-49-0
Herb
HBIN006441
Npass
NPC54308
Tcmsp
MOL005471
Sym Map
SMIT07223
Pub Chem
11969002
Tcmbank
TCMBANKIN024052TCMBANKIN057463
Etcm Ingredient
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate1,2,6-tri-O-galloylglucose
Itcmdb Generated
ITX-INGREDIENT-01C49826865BITX-INGREDIENT-894E6B24A098ITX-INGREDIENT-97CA9BAD4B75

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.56811
Jx
1.50054
Jy
1.62096
Bic
0.60405
Cic
1.92374
Phi
10.2592
Sic
0.6497
Log D
0.258
Sc 0
45
Sc 1
48
Sc 2
71
Type
Other ingredients
Alog P
1.438
Chi 0
33.3252
Chi 1
21.0812
Chi 2
20.2541
In Ch I
InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27-/m1/s1
Mol Wt
636.4710000000006
Pmi X
932.478
Cas Id
79886-49-0
Energy
79.67
Sc 3 C
20
Sc 3 P
93
Smiles
c1(O[H])c([H])c(C(=O)OC([H])([H])[C@@]2([H])O[C@]([H])(OC(c3c([H])c(O[H])c(O[H])c(O[H])c3[H])=O)[C@]([H])(OC(=O)c4c([H])c(O[H])c(O[H])c(O[H])c4[H])[C@@]([H])(O[H])[C@]2([H])O[H])c([H])c(O[H])c1O[H]
Zagreb
238
Chi 3 C
4.05298
Chi 3 P
17.6174
Chi V 0
22.335
Chi V 1
12.4408
Chi V 2
9.48711
Kappa 1
37.8125
Kappa 2
16.1389
Kappa 3
8.97398
Mol Log P
-0.2769000000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
139.142
Chi 3 Ch
0
Dipole X
3.80036
Dipole Y
-6.28152
Dipole Z
-2.02267
Iac Mean
1.56534
In Ch Ikey
LLENXGNWVNSBQG-WPNCQGPHSA-N
Is Chiral
0
Ob Score
3.0137206923.0137213.014
Suppress
0
Tcm Name
大黄
Chi V 3 C
1.33248
Chi V 3 P
6.40575
Es Sum D O
38.126
Es Sum T N
0
E Adj Equ
769.281
E Adj Mag
1015.26
Hba Count
7
Hbd Count
11
Iac Total
108.008
Jurs Rasa
0.297
Jurs Rncg
0.06354
Jurs Rncs
2.4239
Jurs Rpcg
0.10429
Jurs Rpcs
0.75571
Jurs Rpsa
0.70299
Jurs Sasa
861.998
Jurs Tasa
256.018
Jurs Tpsa
605.98
Num Atoms
45
Num Bonds
48
Num Rings
4
Shadow Xy
166.585
Shadow Xz
75.6758
Shadow Yz
50.397
Shadow Nu
4.77066
Tcm Name2
DA HUANG
V Adj Equ
557.442
V Adj Mag
632.156
Mol2 Path
/TCM_database/2003_3d_all/8540.mol2
Reference
2660
Chi V 3 Ch
0
Dipole Mag
7.6152
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
108.174
Es Sum Ss O
20.704
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
33.9529
Kappa 2 Am
13.5972
Kappa 3 Am
7.32018
Num Hdonors
11
Num Chains
17
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
4.186
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-9.97
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-4.033
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
-548.98
Jurs Dpsa 3
225.965
Jurs Fnsa 1
0.81843
Jurs Fnsa 2
-4.99052
Jurs Fnsa 3
-0.23738
Jurs Fpsa 1
0.18156
Jurs Fpsa 2
0.51412
Jurs Fpsa 3
0.02476
Jurs Pnsa 1
705.489
Jurs Pnsa 2
-4301.81
Jurs Pnsa 3
-204.614
Jurs Ppsa 1
156.509
Jurs Ppsa 3
21.3511
Jurs Wnsa 1
608.13
Jurs Wnsa 2
-3708.15
Jurs Wnsa 3
-176.377
Jurs Wpsa 1
134.91
Jurs Wpsa 3
18.4046
Num Pi Bonds
0
Tcm Name En
Medicinal Rhubarb
Admet Psa 2 D
316.593
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
11
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.895
Es Sum Ss Nh2
0
Es Sum Sss Ch
-10.129
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
18
Num H Donors
11
Admet Alog P98
1.438
Admet Ext Ppb
-10.0647
Drug Likeness
0.09
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
12
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
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
18
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
24
Organic Count
45
Rad Of Gyration
5.9452
Shadow Xyfrac
0.51003
Shadow Xzfrac
0.74249
Shadow Yzfrac
0.73611
Strain Energy
63.75
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
636.096
Molecular Sasa
795.721
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
22.0507
Shadow Ylength
14.8122
Shadow Zlength
4.62213
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
Molecular Savol
710.597
Molecule Weight
636.51
Num Atom Classes
36
Num Bridge Bonds
0
Num H Acceptors
18
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.12259
Admet Solubility
-10.111
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
Minimized Energy
15.92
Molecular Weight
636.100
Molecular Volume
450.01
Molecular Weight
636.47
Num Macro Chains
0
Molecular Formula
C27H24O18
Molecular Formula
C27H24O18
Molecular Formula
C27H24O18
Num Rotatable Bonds
7
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
45
Num Explicit Bonds
48
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
10
Molecular Polar Sasa
511.809
Num Bridge Head Atoms
0
Num Chain Assemblies
14
Num Meso Stereo Atoms
0
Molecular Solubility
-1.514
Admet Ext Hepatotoxic
-0.249573
Admet Unknown Alog P98
0
Molecular Surface Area
568.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
11
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
0
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
18
Molecular Polar Surface Area
310.66
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.643
Admet Ext Ppb Applicability#Md
15.3361
Fda Maximum Daily Dose (Fdamdd)
0.003
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
24.9518
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.545
Admet Ext Hepatotoxic Applicability#Md
10.5758
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.021855
Quantitative Estimate Of Drug Likeness（Qed）
0.090