ITCMDBv1
IngredientID 5071

3-o-methylellagic acid 3'-o-alpha-4''-o-acetylrhamnopyranoside

C23H20O13

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5071
Core Entity Id
8828
Source Entity Count
1
Preferred Name
3-o-methylellagic acid 3'-o-alpha-4''-o-acetylrhamnopyranoside
Name En
Pubchem Id
6325650
Smiles Canonical
CC1C(C(C(C(O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)O)OC(=O)C
Molecular Formula
C23H20O13
Molecular Weight
504.4000
Inchikey
BQACUXSQZVEJCN-LUCIMJCXSA-N
Inchi
InChI=1S/C23H20O13/c1-6-16(33-7(2)24)14(27)15(28)23(32-6)36-18-11(26)5-9-13-12-8(22(30)35-20(13)18)4-10(25)17(31-3)19(12)34-21(9)29/h4-6,14-16,23,25-28H,1-3H3/t6-,14-,15+,16+,23-/m0/s1
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)O)OC(=O)C
Cas Id
Ob Score
Mol Logp
0.6873
Num H Donors
4
Num H Acceptors
13
Num Rotatable Bonds
4
Drug Likeness
0.1720
Polar Surface Area
187.5100
Molecular Volume
362.5500
Alogp
1.1470

Names

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

Name
3-O-Methylellagic Acid 3'-O-Alpha-4''-O-Acetylrhamnopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-Methylellagic acid 3'-O-alpha-4''-O-acetylrhamnopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-o-methylellagic acid 3'-o-alpha-4''-o-acetylrhamnopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-methylellagic acid 3'-o-alpha-4''-o-acetylrhamnopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-methylellagic acid 3'-o-alpha-4''-o-acetylrhamnopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-o-methylellagicacid3'-o-α-4''-o-acetylrhamnopyranoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-o-methylellagicacid3'-o-α-4''-o-acetylrhamnopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009347
Npass
NPC190685
Tcmid
1433231598
Sym Map
SMIT19360
Pub Chem
6325650
Tcmbank
TCMBANKIN047969
Etcm Ingredient
3-O-Methylellagic acid 3'-O-alpha-4''-O-acetylrhamnopyranoside
Itcmdb Generated
ITX-INGREDIENT-6AE522F49E02

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.10701
Jx
1.52595
Jy
1.6435
Bic
0.73147
Cic
1.0629
Phi
6.08779
Sic
0.7944
Log D
0.54
Sc 0
36
Sc 1
40
Sc 2
62
Type
Other ingredients
Alog P
1.147
Chi 0
26.0492
Chi 1
17.027
Chi 2
16.6184
In Ch I
InChI=1S/C23H20O13/c1-6-16(33-7(2)24)14(27)15(28)23(32-6)36-18-11(26)5-9-13-12-8(22(30)35-20(13)18)4-10(25)17(31-3)19(12)34-21(9)29/h4-6,14-16,23,25-28H,1-3H3/t6-,14-,15+,16+,23-/m0/s1
Mol Wt
504.4000000000003
Pmi X
282.494
Energy
70.92
Sc 3 C
18
Sc 3 P
90
Smiles
CC1C(C(C(C(O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)O)OC(=O)C
Zagreb
204
Chi 3 C
3.31312
Chi 3 P
14.4649
Chi V 0
19.0045
Chi V 1
10.6713
Chi V 2
8.31884
Kappa 1
27.5625
Kappa 2
10.5255
Kappa 3
4.70962
Mol Log P
0.6872999999999996
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
113.272
Chi 3 Ch
0
Dipole X
-2.05137
Dipole Y
5.38178
Dipole Z
1.62147
Iac Mean
1.54688
In Ch Ikey
BQACUXSQZVEJCN-LUCIMJCXSA-N
Is Chiral
0
Suppress
0
Chi V 3 C
1.21156
Chi V 3 P
6.02896
Es Sum D O
36.871
Es Sum T N
0
E Adj Equ
629.294
E Adj Mag
862.32
Hba Count
9
Hbd Count
4
Iac Total
86.6257
Jurs Rasa
0.4761
Jurs Rncg
0.09252
Jurs Rncs
3.45011
Jurs Rpcg
0.1196
Jurs Rpcs
1.12662
Jurs Rpsa
0.52389
Jurs Sasa
664.562
Jurs Tasa
316.399
Jurs Tpsa
348.163
Num Atoms
36
Num Bonds
40
Num Rings
5
Shadow Xy
127.095
Shadow Xz
69.7964
Shadow Yz
38.878
Shadow Nu
3.53738
V Adj Equ
433.211
V Adj Mag
505.754
Mol2 Path
/TCM_database/2003_3d_all/5621.mol2
Reference
737
Chi V 3 Ch
0
Dipole Mag
5.98339
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
41.906
Es Sum Ss O
32.013
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
24.7315
Kappa 2 Am
8.86158
Kappa 3 Am
3.82322
Num Hdonors
4
Num Chains
11
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
2.096
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.662
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.604
Es Sum S Ch3
3.823
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-151.077
Jurs Dpsa 3
127.648
Jurs Fnsa 1
0.61366
Jurs Fnsa 2
-2.56895
Jurs Fnsa 3
-0.15844
Jurs Fpsa 1
0.38633
Jurs Fpsa 2
0.96483
Jurs Fpsa 3
0.03364
Jurs Pnsa 1
407.82
Jurs Pnsa 2
-1707.23
Jurs Pnsa 3
-105.287
Jurs Ppsa 1
256.742
Jurs Ppsa 3
22.361
Jurs Wnsa 1
271.021
Jurs Wnsa 2
-1134.56
Jurs Wnsa 3
-69.9695
Jurs Wpsa 1
170.621
Jurs Wpsa 3
14.8603
Num Pi Bonds
0
Admet Psa 2 D
188.744
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
4
Es Count Ss O
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.112
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
13
Num H Donors
4
Admet Alog P98
1.147
Admet Ext Ppb
-9.41381
Drug Likeness
0.172
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
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
3
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
20
Num Ring Bonds
25
Organic Count
36
Rad Of Gyration
4.6929
Shadow Xyfrac
0.5882
Shadow Xzfrac
0.58478
Shadow Yzfrac
0.63647
Strain Energy
48.47
Es Count Ss Ch2
0
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
504.09
Molecular Sasa
647.391
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.5474
Shadow Ylength
10.5159
Shadow Zlength
5.80865
Admet Bbb Level
4
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)O)OC(=O)C
Molecular Savol
575.633
Num Atom Classes
36
Num Bridge Bonds
0
Num H Acceptors
13
Num Repeat Units
0
Admet Ext Cyp2 D6
-11.0313
Admet Solubility
-4.404
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)O)OC(=O)C
Minimized Energy
22.45
Molecular Weight
504.090
Molecular Volume
362.55
Molecular Weight
504.397
Num Macro Chains
0
Molecular Formula
C23H20O13
Molecular Formula
C23H20O13
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
36
Num Explicit Bonds
40
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
275.359
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-2.294
Admet Ext Hepatotoxic
3.28361
Admet Unknown Alog P98
0
Molecular Surface Area
448.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
187.51
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.425
Admet Ext Ppb Applicability#Md
15.7383
Fda Maximum Daily Dose (Fdamdd)
0.197
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.2237
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.418
Admet Ext Hepatotoxic Applicability#Md
12.7292
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
7e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.172