ITCMDBv1
IngredientID 4786

3-o-acetyl-2-o-(3-methoxy-4-hydroxy-cinnamoyl)-alpha-l-rhamnose

C18H22O9

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4786
Core Entity Id
8512
Source Entity Count
1
Preferred Name
3-o-acetyl-2-o-(3-methoxy-4-hydroxy-cinnamoyl)-alpha-l-rhamnose
Name En
Pubchem Id
Smiles Canonical
Molecular Formula
C18H22O9
Molecular Weight
382.3620
Inchikey
Inchi
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
1.0060
Num H Donors
3
Num H Acceptors
9
Num Rotatable Bonds
7
Drug Likeness
Polar Surface Area
131.7500
Molecular Volume
301.4900
Alogp
1.0060

Names

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

Name
3-O-Acetyl-2-O-(3-Methoxy-4-Hydroxy-Cinnamoyl)-Alpha-L-Rhamnose
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-O-Acetyl-2-O-(3-Methoxy-4-Hydroxy-Cinnamoyl)-Alpha-L-Rhamnose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-Acetyl-2-O-(3-methoxy-4-hydroxy-cinnamoyl)-alpha-L-rhamnose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-o-acetyl-2-o-(3-methoxy-4-hydroxy-cinnamoyl)-alpha-l-rhamnose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-acetyl-2-o-(3-methoxy-4-hydroxy-cinnamoyl)-alpha-l-rhamnose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-acetyl-2-o-(3-methoxy-4-hydroxy-cinnamoyl)-alpha-l-rhamnose
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009022
Tcmid
26091
Sym Map
SMIT19031
Tcmbank
TCMBANKIN038865
Etcm Ingredient
3-O-Acetyl-2-O-(3-methoxy-4-hydroxy-cinnamoyl)-alpha-L-rhamnose
Itcmdb Generated
ITX-INGREDIENT-A317DA38448E

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.06026
Jx
1.98671
Jy
2.14158
Bic
0.79809
Cic
0.69462
Phi
7.33442
Sic
0.85391
Log D
1.003
Sc 0
27
Sc 1
28
Sc 2
39
Type
Other ingredients
Alog P
1.006
Chi 0
20.1375
Chi 1
12.7225
Chi 2
11.7496
Pmi X
181.257
Energy
38.51
Sc 3 C
10
Sc 3 P
48
Zagreb
134
Chi 3 C
2.23943
Chi 3 P
9.0786
Chi V 0
15.0646
Chi V 1
8.17108
Chi V 2
5.96252
Kappa 1
23.2806
Kappa 2
10.6838
Kappa 3
6.5
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
91.33
Chi 3 Ch
0
Dipole X
7.99796
Dipole Y
2.70069
Dipole Z
-0.36983
Iac Mean
1.49847
Is Chiral
0
Suppress
0
Chi V 3 C
0.79128
Chi V 3 P
3.9464
Es Sum D O
23.35
Es Sum T N
0
E Adj Equ
366.423
E Adj Mag
490.261
Hba Count
6
Hbd Count
2
Iac Total
73.4253
Jurs Rasa
0.61824
Jurs Rncg
0.12308
Jurs Rncs
3.32342
Jurs Rpcg
0.19296
Jurs Rpcs
1.16513
Jurs Rpsa
0.38175
Jurs Sasa
597.322
Jurs Tasa
369.294
Jurs Tpsa
228.028
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
101.415
Shadow Xz
58.5145
Shadow Yz
35.4457
Shadow Nu
3.36293
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/138.mol2
Reference
674
Chi V 3 Ch
0
Dipole Mag
8.44973
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
29.679
Es Sum Ss O
20.182
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.3215
Kappa 2 Am
9.28775
Kappa 3 Am
5.49938
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.453
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.729
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.48
Es Sum Dss C
-1.554
Es Sum S Ch3
4.013
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-150.499
Jurs Dpsa 3
92.7102
Jurs Fnsa 1
0.62597
Jurs Fnsa 2
-1.971
Jurs Fnsa 3
-0.1302
Jurs Fpsa 1
0.37402
Jurs Fpsa 2
0.55411
Jurs Fpsa 3
0.02501
Jurs Pnsa 1
373.91
Jurs Pnsa 2
-1177.32
Jurs Pnsa 3
-77.7665
Jurs Ppsa 1
223.412
Jurs Ppsa 3
14.9438
Jurs Wnsa 1
223.345
Jurs Wnsa 2
-703.237
Jurs Wnsa 3
-46.4516
Jurs Wpsa 1
133.449
Jurs Wpsa 3
8.92623
Num Pi Bonds
0
Admet Psa 2 D
132.768
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
3
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.336
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
3
Admet Alog P98
1.006
Admet Ext Ppb
-6.09375
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
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 Fragments
1
Num Hydrogens
22
Num Ring Bonds
12
Organic Count
27
Rad Of Gyration
4.53468
Shadow Xyfrac
0.61438
Shadow Xzfrac
0.67307
Shadow Yzfrac
0.72213
Strain Energy
25.35
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
382.126
Molecular Sasa
572.834
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.0985
Shadow Ylength
9.65394
Shadow Zlength
5.0844
Admet Bbb Level
4
Molecular Savol
503.169
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-12.8109
Admet Solubility
-2.115
Minimized Energy
13.16
Molecular Weight
382.130
Molecular Volume
301.49
Molecular Weight
382.362
Num Macro Chains
0
Molecular Formula
C18H22O9
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
200.957
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.287
Admet Ext Hepatotoxic
-6.90317
Admet Unknown Alog P98
0
Molecular Surface Area
385.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
131.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.35
Admet Ext Ppb Applicability#Md
15.945
Fda Maximum Daily Dose (Fdamdd)
0.029
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.5636
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.341
Admet Ext Hepatotoxic Applicability#Md
12.5941
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.488