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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22943
- Core Entity Id
- 28689
- Source Entity Count
- 1
- Preferred Name
- Isorhapontin
- Name En
- Pubchem Id
- 5281716
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
- Molecular Formula
- C21H24O9
- Molecular Weight
- 420.4140
- Inchikey
- KLPUXMNQDCUPNO-DXKBKAGUSA-N
- Inchi
- InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=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)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4555
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3660
- Polar Surface Area
- 149.0700
- Molecular Volume
- 327.2200
- Alogp
- 1.1440
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isorhapontin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isorhapontin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isorhapontin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isorhapontin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-((E)-4-hydroxy-3-methoxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-((E)-4-hydroxy-3-methoxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-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-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
32727-29-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
32727-29-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6053
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6053
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL113339
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL113339
Role
alias
Source
itcmdb_public
Preferred
No
Name
E-Isorhapontin
Role
alias
Source
itcmdb_public
Preferred
No
Name
E-Isorhapontin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isorhaponticin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isorhaponticin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isorhapontigenin 3-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isorhapontigenin 3-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
欧洲云杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU ZHOU YUN SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Spruce
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-((E)-4-hydroxy-3-methoxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol32727-29-0CHEBI:6053CHEMBL113339E-IsorhapontinIsorhaponticinIsorhapontigenin 3-O-beta-D-glucoside欧洲云杉OU ZHOU YUN SHANCommon Spruce
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031176
Npass
NPC212770
Tcmid
11670
Pub Chem
5281716
Tcmbank
TCMBANKIN030855TCMBANKIN056254
Etcm Ingredient
Isorhapontin
Itcmdb Generated
ITX-INGREDIENT-4AF9091F7882ITX-INGREDIENT-A73F8E5A9B77
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.92323
Jx
1.70619
Jy
1.80591
Bic
0.74227
Cic
0.98365
Phi
7.31502
Sic
0.79953
Log D
1.074
Sc 0
30
Sc 1
32
Sc 2
45
Alog P
1.144
Chi 0
21.8361
Chi 1
14.3161
Chi 2
12.9235
In Ch I
InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
Mol Wt
420.4140000000001
Pmi X
184.99
Energy
30.31
Sc 3 C
11
Sc 3 P
58
Smiles
COC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
Zagreb
154
Chi 3 C
2.2141
Chi 3 P
11.0285
Chi V 0
16.1207
Chi V 1
9.18399
Chi V 2
6.83999
Kappa 1
24.6387
Kappa 2
11.2277
Kappa 3
6.2925
Mol Log P
0.4555000000000007
Sc 3 Ch
0
Alog P Mr
105.489
Chi 3 Ch
0
Dipole X
3.79492
Dipole Y
2.47715
Dipole Z
0.37171
Iac Mean
1.48068
In Ch Ikey
KLPUXMNQDCUPNO-DXKBKAGUSA-N
Is Chiral
0
Tcm Name
欧洲云杉
Chi V 3 C
0.86848
Chi V 3 P
4.68631
Es Sum D O
0
Es Sum T N
0
E Adj Equ
439.695
E Adj Mag
584.267
Hba Count
3
Hbd Count
6
Iac Total
79.9568
Jurs Rasa
0.54199
Jurs Rncg
0.10998
Jurs Rncs
4.10102
Jurs Rpcg
0.16852
Jurs Rpcs
1.2211
Jurs Rpsa
0.458
Jurs Sasa
636.793
Jurs Tasa
345.141
Jurs Tpsa
291.652
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
115.841
Shadow Xz
64.1854
Shadow Yz
32.4011
Shadow Nu
4.14183
Tcm Name2
OU ZHOU YUN SHAN
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/4519.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.54708
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
58.723
Es Sum Ss O
15.92
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.504
Kappa 2 Am
9.75164
Kappa 3 Am
5.31049
Num Hdonors
6
Num Chains
9
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
9.155
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.662
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.416
Es Sum Dss C
0
Es Sum S Ch3
1.444
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-303.004
Jurs Dpsa 3
127.788
Jurs Fnsa 1
0.73791
Jurs Fnsa 2
-2.64038
Jurs Fnsa 3
-0.17982
Jurs Fpsa 1
0.26208
Jurs Fpsa 2
0.29871
Jurs Fpsa 3
0.02086
Jurs Pnsa 1
469.898
Jurs Pnsa 2
-1681.37
Jurs Pnsa 3
-114.503
Jurs Ppsa 1
166.895
Jurs Ppsa 3
13.2852
Jurs Wnsa 1
299.228
Jurs Wnsa 2
-1070.69
Jurs Wnsa 3
-72.9149
Jurs Wpsa 1
106.277
Jurs Wpsa 3
8.4599
Num Pi Bonds
0
Tcm Name En
Common Spruce
Admet Psa 2 D
151.683
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
6
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.575
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.084
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
6
Admet Alog P98
1.144
Admet Ext Ppb
-14.2318
Drug Likeness
0.366
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
9
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
18
Organic Count
30
Rad Of Gyration
4.89458
Shadow Xyfrac
0.63438
Shadow Xzfrac
0.6943
Shadow Yzfrac
0.73492
Strain Energy
33.91
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
420.142
Molecular Sasa
618.709
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.5677
Shadow Ylength
9.33184
Shadow Zlength
4.7244
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=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)O
Molecular Savol
544.516
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.41811
Admet Solubility
-2.434
Canonical Smiles
COC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
Herb Alias Names
32727-29-0(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triolIsorhapontigenin 3-O-beta-D-glucosideCHEBI:6053(2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-((E)-4-hydroxy-3-methoxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triolIsorhaponticinE-Isorhapontin(2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-((E)-2-(4-Hydroxy-3-Methoxyphenyl)Ethenyl)Phenoxy)-6-(Hydroxymethyl)Oxane-3,4,5-TriolCHEMBL113339
Minimized Energy
-3.6
Molecular Weight
420.140
Molecular Volume
327.22
Molecular Weight
420.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H24O9
Molecular Formula
C21H24O9
Molecular Formula
C21H24O9
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
247.753
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-3.215
Admet Ext Hepatotoxic
-8.26067
Admet Unknown Alog P98
0
Molecular Surface Area
409
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
149.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.4
Admet Ext Ppb Applicability#Md
12.8815
Fda Maximum Daily Dose (Fdamdd)
0.080
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.9813
Admet Ext Ppb Applicability#Mdpvalue
0.008343
Molecular Fractional Polar Surface Area
0.364
Admet Ext Hepatotoxic Applicability#Md
11.281
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000028
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002441
Quantitative Estimate Of Drug Likeness（Qed）
0.366