ITCMDBv1
IngredientID 16764

Deoxyrhaponticin

C21H24O8

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16764
Core Entity Id
21803
Source Entity Count
1
Preferred Name
Deoxyrhaponticin
Name En
Pubchem Id
5316606
Smiles Canonical
COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
Molecular Formula
C21H24O8
Molecular Weight
404.4150
Inchikey
MFMQRDLLSRLUJY-DXKBKAGUSA-N
Inchi
InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
Isomeric Smiles
COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.7499
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
6
Drug Likeness
0.4460
Polar Surface Area
128.8400
Molecular Volume
320.3600
Alogp
1.3860

Names

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

Name
Deoxyrhaponticin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deoxyrhaponticin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deoxyrhaponticin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deoxyrhaponticin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Desoxyrhaponticin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Desoxyrhaponticin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Desoxyrhaponticin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Desoxyrhaponticin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
天山大黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
掌叶大黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN SHAN DA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZHANG YE DA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sorrel Rhubarb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Tianshan Mountain Rhubarb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
30197-14-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
30197-14-9
Role
alias
Source
HERB_v2
Preferred
No
Name
BSPBio_003505
Role
alias
Source
itcmdb_public
Preferred
No
Name
BSPBio_003505
Role
alias
Source
HERB_v2
Preferred
No
Name
Deoxyrhaponticin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deoxyrhaponticin
Role
alias
Source
HERB_v2
Preferred
No
Name
Deoxyrhapontin
Role
alias
Source
HERB_v2
Preferred
No
Name
Deoxyrhapontin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desoxyrhaponticin
Role
alias
Source
HERB_v2
Preferred
No
Name
Desoxyrhaponticin
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00063444
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00063444
Role
alias
Source
itcmdb_public
Preferred
No
Name
SPECTRUM1500827
Role
alias
Source
HERB_v2
Preferred
No
Name
SPECTRUM1500827
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum5_000647
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum5_000647
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-O-Methyl piceid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4'-o-methyl piceid
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Desoxyrhaponticin天山大黄掌叶大黄TIAN SHAN DA HUANGZHANG YE DA HUANGSorrel RhubarbTianshan Mountain Rhubarb(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol30197-14-9BSPBio_003505DeoxyrhapontinMFCD00063444SPECTRUM1500827Spectrum5_0006474'-O-Methyl piceid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023392HBIN023496HBIN010797
Npass
NPC115022
Tcmid
30879520525481
Pub Chem
53166066108426
Tcmbank
TCMBANKIN044877TCMBANKIN048743TCMBANKIN043859
Etcm Ingredient
DeoxyrhaponticinDesoxyrhaponticin4'-O-Methyl piceid
Itcmdb Generated
ITX-INGREDIENT-564489DE11A9ITX-INGREDIENT-F363444F0290ITX-INGREDIENT-344791E06A3A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.7454
Jx
1.67929
Jy
1.77299
Bic
0.71369
Cic
1.11257
Phi
7.11879
Sic
0.77098
Log D
1.321
Sc 0
29
Sc 1
31
Sc 2
43
Alog P
1.386
Chi 0
20.9659
Chi 1
13.9054
Chi 2
12.3938
In Ch I
InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
Mol Wt
404.4150000000001
Pmi X
172.972
Energy
29.69
Sc 3 C
10
Sc 3 P
55
Smiles
[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(Oc2c([H])c(\C([H])=C([H])\c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])c([H])c(O[H])c2[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Zagreb
148
Chi 3 C
2.01585
Chi 3 P
10.5767
Chi V 0
15.7508
Chi V 1
9.04371
Chi V 2
6.68186
Kappa 1
23.6587
Kappa 2
11.0395
Kappa 3
6.25719
Mol Log P
0.7499000000000002
Sc 3 Ch
0
Alog P Mr
103.795
Chi 3 Ch
0
Dipole X
4.95254
Dipole Y
3.89612
Dipole Z
0.43405
Iac Mean
1.45852
In Ch Ikey
MFMQRDLLSRLUJY-DXKBKAGUSA-N
Is Chiral
0
Tcm Name
天山大黄掌叶大黄
Chi V 3 C
0.81304
Chi V 3 P
4.59833
Es Sum D O
0
Es Sum T N
0
E Adj Equ
417.81
E Adj Mag
552.659
Hba Count
3
Hbd Count
5
Iac Total
77.302
Jurs Rasa
0.6008
Jurs Rncg
0.11962
Jurs Rncs
4.43484
Jurs Rpcg
0.19063
Jurs Rpcs
1.33523
Jurs Rpsa
0.39919
Jurs Sasa
619.485
Jurs Tasa
372.192
Jurs Tpsa
247.293
Num Atoms
29
Num Bonds
31
Num Rings
3
Shadow Xy
112.615
Shadow Xz
66.459
Shadow Yz
32.692
Shadow Nu
4.2515
Tcm Name2
TIAN SHAN DA HUANGZHANG YE DA HUANG
V Adj Equ
319.295
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/2212.mol2/TCM_database/2007_3d_all/05206.mol2
Reference
2, 609, 6602, 609, 660, 1438, 1780
Chi V 3 Ch
0
Dipole Mag
6.31632
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
49.025
Es Sum Ss O
15.997
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.566
Kappa 2 Am
9.57269
Kappa 3 Am
5.26884
Num Hdonors
5
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.88
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.408
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.604
Es Sum Dss C
0
Es Sum S Ch3
1.591
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-295.84
Jurs Dpsa 3
112.832
Jurs Fnsa 1
0.73877
Jurs Fnsa 2
-2.43045
Jurs Fnsa 3
-0.16217
Jurs Fpsa 1
0.26122
Jurs Fpsa 2
0.2632
Jurs Fpsa 3
0.01997
Jurs Pnsa 1
457.663
Jurs Pnsa 2
-1505.62
Jurs Pnsa 3
-100.459
Jurs Ppsa 1
161.823
Jurs Ppsa 3
12.3727
Jurs Wnsa 1
283.515
Jurs Wnsa 2
-932.712
Jurs Wnsa 3
-62.2329
Jurs Wpsa 1
100.247
Jurs Wpsa 3
7.66468
Num Pi Bonds
0
Tcm Name En
Sorrel RhubarbTianshan Mountain Rhubarb
Admet Psa 2 D
130.867
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
5
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.555
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.955
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
5
Admet Alog P98
1.386
Admet Ext Ppb
-12.483
Drug Likeness
0.446
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
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
8
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
18
Organic Count
29
Rad Of Gyration
4.75661
Shadow Xyfrac
0.5922
Shadow Xzfrac
0.69554
Shadow Yzfrac
0.7309
Strain Energy
32.94
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
404.147
Molecular Sasa
609.073
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.1551
Shadow Ylength
9.43493
Shadow Zlength
4.7407
Admet Bbb Level
4
Isomeric Smiles
COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Molecular Savol
535.383
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-10.0656
Admet Solubility
-2.189
Canonical Smiles
COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
Desoxyrhaponticin30197-14-9Deoxyrhapontin(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-trioldeoxyrha-pontinMFCD00063444Spectrum5_000647BSPBio_003505SPECTRUM1500827
Minimized Energy
-3.25
Molecular Weight
404.150
Molecular Volume
320.36
Molecular Weight
404.4 g/mol404.41
Num Macro Chains
0
Molecular Formula
C21H24O8
Molecular Formula
C21H24O8
Molecular Formula
C21H24O8
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
212.251
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.778
Admet Ext Hepatotoxic
-6.09386
Admet Unknown Alog P98
0
Molecular Surface Area
397.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
128.84
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.348
Admet Ext Ppb Applicability#Md
13.1886
Fda Maximum Daily Dose (Fdamdd)
0.0230.065
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.3009
Admet Ext Ppb Applicability#Mdpvalue
0.002884
Molecular Fractional Polar Surface Area
0.323
Admet Ext Hepatotoxic Applicability#Md
11.3102
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000148
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002206
Quantitative Estimate Of Drug Likeness（Qed）
0.446