ITCMDBv1
IngredientID 4787

3-o-acetyl-2-o-(p-hydroxycinnamoyl)-alpha-l-rhamnose

C17H20O8

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4787
Core Entity Id
8513
Source Entity Count
1
Preferred Name
3-o-acetyl-2-o-(p-hydroxycinnamoyl)-alpha-l-rhamnose
Name En
Pubchem Id
10498169
Smiles Canonical
CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1
Molecular Formula
C17H20O8
Molecular Weight
352.3390
Inchikey
OKXFATZWVGIXEE-SBQXOHPDSA-N
Inchi
InChI=1S/C17H20O8/c1-9-14(21)15(24-10(2)18)16(17(22)23-9)25-13(20)8-5-11-3-6-12(19)7-4-11/h3-9,14-17,19,21-22H,1-2H3/b8-5+/t9-,14-,15+,16+,17+/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)/C=C/C2=CC=C(C=C2)O)OC(=O)C)O
Cas Id
Ob Score
Mol Logp
0.3469
Num H Donors
3
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.5240
Polar Surface Area
122.5200
Molecular Volume
270.6200
Alogp
1.0230

Names

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

Name
3-O-Acetyl-2-O-(P-Hydroxycinnamoyl)-Alpha-L-Rhamnose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-Acetyl-2-O-(p-hydroxycinnamoyl)-alpha-L-rhamnose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-Acetyl-2-O-(p-hydroxycinnamoyl)-alpha-L-rhamnose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-acetyl-2-o-(p-hydroxycinnamoyl)-alpha-l-rhamnose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-acetyl-2-o-(p-hydroxycinnamoyl)-alpha-l-rhamnose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
玄参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XUAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ningpo Figwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-O-Acetyl-2-O-(P-Hydroxycinnamoyl)-Α-L-Rhamnose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-Acetyl-2-O-(p-hydroxycinnamoyl)-α-L-rhamnose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ningposides C
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

玄参XUAN SHENNingpo Figwort3-O-Acetyl-2-O-(P-Hydroxycinnamoyl)-Α-L-Rhamnoseningposides C

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009023
Npass
NPC12690
Tcmid
1561126094415
Sym Map
SMIT14146SMIT16866SMIT19034
Pub Chem
10498169
Tcmbank
TCMBANKIN028984TCMBANKIN015999TCMBANKIN060146TCMBANKIN033117
Etcm Ingredient
3-O-Acetyl-2-O-(p-hydroxycinnamoyl)-alpha-L-rhamnose3-O-Acetyl-2-O-(p-hydroxycinnamoyl)-α-L-rhamnoseningposides C
Itcmdb Generated
ITX-INGREDIENT-2F3B183F2887ITX-INGREDIENT-77263245C75FITX-INGREDIENT-3F71BD1B0046ITX-INGREDIENT-9509F73C3DA4ITX-INGREDIENT-29CD57C7286DITX-INGREDIENT-C304B7D48020

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.65366
Jx
1.96077
Jy
2.10561
Bic
0.73073
Cic
0.99019
Phi
6.53991
Sic
0.78677
Log D
1.021
Sc 0
25
Sc 1
26
Sc 2
36
Type
Other ingredients
Alog P
1.023
Chi 0
18.5601
Chi 1
11.7738
Chi 2
11.0508
In Ch I
InChI=1S/C17H20O8/c1-9-14(21)15(24-10(2)18)16(17(22)23-9)25-13(20)8-5-11-3-6-12(19)7-4-11/h3-9,14-17,19,21-22H,1-2H3/b8-5+/t9-,14-,15+,16+,17+/m0/s1
Mol Wt
352.3390000000001
Pmi X
152.427
Energy
38.7
Sc 3 C
9
Sc 3 P
43
Smiles
[C@@]1([H])(O[H])[C@]([H])(C([H])([H])[H])O[C@@]([H])(O[H])[C@]([H])(OC(=O)\C([H])=C(\c2c([H])c([H])c(O[H])c([H])c2[H])[H])[C@]1([H])OC(C([H])([H])[H])=O
Zagreb
124
37 Flag
37
Chi 3 C
2.12574
Chi 3 P
8.21857
Chi V 0
13.7337
Chi V 1
7.64204
Chi V 2
5.62277
C Count
17
Kappa 1
21.3018
Kappa 2
9.79629
Kappa 3
6.28231
Mol Log P
0.3468999999999996
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1
Alog P Mr
84.867
Chi 3 Ch
0
Dipole X
7.9499
Dipole Y
-3.4501
Dipole Z
0.30305
Iac Mean
1.49351
In Ch Ikey
OKXFATZWVGIXEE-SBQXOHPDSA-N
Is Chiral
0
Suppress
0
Tcm Name
玄参
Chi V 3 C
0.74234
Chi V 3 P
3.63571
Es Sum D O
23.179
Es Sum T N
0
E Adj Equ
330.763
E Adj Mag
444.235
Hba Count
5
Hbd Count
2
Iac Total
67.208
Jurs Rasa
0.60954
Jurs Rncg
0.13492
Jurs Rncs
5.52234
Jurs Rpcg
0.21925
Jurs Rpcs
1.32387
Jurs Rpsa
0.39045
Jurs Sasa
550.382
Jurs Tasa
335.48
Jurs Tpsa
214.902
Num Atoms
25
Num Bonds
26
Num Rings
2
Shadow Xy
93.0705
Shadow Xz
58.0943
Shadow Yz
34.3524
Shadow Nu
3.41123
Tcm Name2
XUAN SHEN
V Adj Equ
258.347
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/130.mol2
Reference
674, 741
Chi V 3 Ch
0
Dipole Mag
8.67156
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
29.23
Es Sum Ss O
15.154
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.3856
Kappa 2 Am
8.43398
Kappa 3 Am
5.26537
Num Hdonors
3
Num Chains
8
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
6.089
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.731
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.547
Es Sum Dss C
-1.509
Es Sum S Ch3
2.634
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-259.101
Jurs Dpsa 3
87.9548
Jurs Fnsa 1
0.73538
Jurs Fnsa 2
-2.11235
Jurs Fnsa 3
-0.14004
Jurs Fpsa 1
0.26461
Jurs Fpsa 2
0.34502
Jurs Fpsa 3
0.01977
Jurs Pnsa 1
404.742
Jurs Pnsa 2
-1162.6
Jurs Pnsa 3
-77.0726
Jurs Ppsa 1
145.64
Jurs Ppsa 3
10.8822
Jurs Wnsa 1
222.763
Jurs Wnsa 2
-639.871
Jurs Wnsa 3
-42.4194
Jurs Wpsa 1
80.1578
Jurs Wpsa 3
5.98935
Num Pi Bonds
0
Tcm Name En
Ningpo Figwort
Level1 Name
2.清热药(64-64)
Level2 Name
4.清热凉血药(6-6)
Admet Psa 2 D
123.838
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.227
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
3
Admet Alog P98
1.023
Admet Ext Ppb
-8.6764
Drug Likeness
0.524
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
2
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
20
Num Ring Bonds
12
Organic Count
25
Rad Of Gyration
3.80591
Shadow Xyfrac
0.56321
Shadow Xzfrac
0.64947
Shadow Yzfrac
0.70913
Strain Energy
24.77
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
352.116
Molecular Sasa
536.648
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.4679
Shadow Ylength
9.46019
Shadow Zlength
5.12069
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and blood-cooling medicinal
Admet Bbb Level
4
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)/C=C/C2=CC=C(C=C2)O)OC(=O)C)O
Molecular Savol
472.35
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-12.4642
Admet Solubility
-1.958
Canonical Smiles
CC1C(C(C(C(O1)O)OC(=O)C=CC2=CC=C(C=C2)O)OC(=O)C)O
Minimized Energy
13.93
Molecular Weight
352.120
Molecular Volume
270.62
Molecular Weight
352.336
Molecule Formula
C17H20O8
Num Macro Chains
0
Molecular Formula
C17H20O8
Molecular Formula
C17H20O8
Molecular Formula
C17H20O8
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
194.927
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.239
Admet Ext Hepatotoxic
-5.41788
Admet Unknown Alog P98
0
Molecular Surface Area
350.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
122.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.363
Admet Ext Ppb Applicability#Md
15.4731
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.1
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.349
Admet Ext Hepatotoxic Applicability#Md
11.4946
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00024
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001144
Quantitative Estimate Of Drug Likeness（Qed）
0.524