ITCMDBv1
IngredientID 22909

Isorhamnetin-3-alpha-l-arabofuranoside

C21H20O11

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22909
Core Entity Id
28650
Source Entity Count
1
Preferred Name
Isorhamnetin-3-alpha-l-arabofuranoside
Name En
Pubchem Id
5318641
Smiles Canonical
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O
Molecular Formula
C21H20O11
Molecular Weight
448.3800
Inchikey
OOZLPFOTSYKMTJ-USOFNBIVSA-N
Inchi
InChI=1S/C21H20O11/c1-29-12-4-8(2-3-10(12)24)19-20(32-21-18(28)16(26)14(7-22)31-21)17(27)15-11(25)5-9(23)6-13(15)30-19/h2-6,14,16,18,21-26,28H,7H2,1H3/t14-,16-,18+,21-/m0/s1
Isomeric Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O
Cas Id
Ob Score
Mol Logp
0.4032
Num H Donors
6
Num H Acceptors
11
Num Rotatable Bonds
5
Drug Likeness
0.3180
Polar Surface Area
175.3700
Molecular Volume
325.1600
Alogp
0.4370

Names

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

Name
Isorhamnetin-3-alpha-L-arabofuranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isorhamnetin-3-alpha-l-arabofuranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isorhamnetin-3-alpha-l-arabofuranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isorhamnetin-3-alpha-l-arabofuranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isorhamnetin-3-α-l-arabofuranoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

isorhamnetin-3-α-l-arabofuranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031119
Npass
NPC298724
Tcmid
1164931371
Pub Chem
5318641
Tcmbank
TCMBANKIN038848
Etcm Ingredient
Isorhamnetin-3-alpha-L-arabofuranoside
Itcmdb Generated
ITX-INGREDIENT-AB1AD5B03395

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.20281
Jx
1.7357
Jy
1.85697
Bic
0.77453
Cic
0.79718
Phi
6.20161
Sic
0.84056
Log D
-0.62
Sc 0
32
Sc 1
35
Sc 2
52
Alog P
0.437
Chi 0
23.154
Chi 1
15.2436
Chi 2
14.1506
In Ch I
InChI=1S/C21H20O11/c1-29-12-4-8(2-3-10(12)24)19-20(32-21-18(28)16(26)14(7-22)31-21)17(27)15-11(25)5-9(23)6-13(15)30-19/h2-6,14,16,18,21-26,28H,7H2,1H3/t14-,16-,18+,21-/m0/s1
Mol Wt
448.3800000000001
Pmi X
625.868
Energy
60.19
Sc 3 C
14
Sc 3 P
73
Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O
Zagreb
174
Chi 3 C
2.55403
Chi 3 P
12.6422
Chi V 0
16.6278
Chi V 1
9.4404
Chi V 2
7.13862
Kappa 1
25.1037
Kappa 2
10.318
Kappa 3
4.89772
Mol Log P
0.4031999999999992
Sc 3 Ch
0
Alog P Mr
106.666
Chi 3 Ch
0
Dipole X
2.8604
Dipole Y
4.12882
Dipole Z
-0.03283
Iac Mean
1.53253
In Ch Ikey
OOZLPFOTSYKMTJ-USOFNBIVSA-N
Is Chiral
0
Chi V 3 C
0.94432
Chi V 3 P
5.09211
Es Sum D O
13.246
Es Sum T N
0
E Adj Equ
513.528
E Adj Mag
696.846
Hba Count
5
Hbd Count
6
Iac Total
79.6919
Jurs Rasa
0.49466
Jurs Rncg
0.10016
Jurs Rncs
4.42159
Jurs Rpcg
0.12864
Jurs Rpcs
0.83891
Jurs Rpsa
0.50533
Jurs Sasa
620.582
Jurs Tasa
306.98
Jurs Tpsa
313.602
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
118.856
Shadow Xz
51.2603
Shadow Yz
44.0613
Shadow Nu
3.54559
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/4511.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.02296
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
59.342
Es Sum Ss O
21.702
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.6371
Kappa 2 Am
8.76666
Kappa 3 Am
4.01558
Num Hdonors
6
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.099
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.312
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.534
Es Sum S Ch3
1.321
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-218.199
Jurs Dpsa 3
131.42
Jurs Fnsa 1
0.6758
Jurs Fnsa 2
-2.6553
Jurs Fnsa 3
-0.18361
Jurs Fpsa 1
0.32419
Jurs Fpsa 2
0.56344
Jurs Fpsa 3
0.02816
Jurs Pnsa 1
419.391
Jurs Pnsa 2
-1647.83
Jurs Pnsa 3
-113.944
Jurs Ppsa 1
201.191
Jurs Ppsa 3
17.4764
Jurs Wnsa 1
260.266
Jurs Wnsa 2
-1022.61
Jurs Wnsa 3
-70.7115
Jurs Wpsa 1
124.856
Jurs Wpsa 3
10.8455
Num Pi Bonds
0
Admet Psa 2 D
177.914
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.605
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.762
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
6
Admet Alog P98
0.437
Admet Ext Ppb
-11.1088
Drug Likeness
0.318
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
11
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
22
Organic Count
32
Rad Of Gyration
3.92231
Shadow Xyfrac
0.5335
Shadow Xzfrac
0.70048
Shadow Yzfrac
0.70124
Strain Energy
38.63
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
448.101
Molecular Sasa
611.222
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.1078
Shadow Ylength
13.8306
Shadow Zlength
4.54304
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O
Molecular Savol
541.06
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.39988
Admet Solubility
-3.364
Canonical Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O
Minimized Energy
21.56
Molecular Weight
448.100
Molecular Volume
325.16
Molecular Weight
448.377
Num Macro Chains
0
Molecular Formula
C21H20O11
Molecular Formula
C21H20O11
Molecular Formula
C21H20O11
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
280.623
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.846
Admet Ext Hepatotoxic
-1.12401
Admet Unknown Alog P98
0
Molecular Surface Area
408.92
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
11
Molecular Polar Surface Area
175.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.459
Admet Ext Ppb Applicability#Md
13.0091
Fda Maximum Daily Dose (Fdamdd)
0.027
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7595
Admet Ext Ppb Applicability#Mdpvalue
0.005437
Molecular Fractional Polar Surface Area
0.428
Admet Ext Hepatotoxic Applicability#Md
10.9659
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006905
Quantitative Estimate Of Drug Likeness（Qed）
0.318