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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38517
- Core Entity Id
- 65480
- Source Entity Count
- 1
- Preferred Name
- 1-(4-coumaroyl)alpha-rhamnopyranose
- Name En
- Pubchem Id
- 6438942
- Smiles Canonical
- CC1C(C(C(C(O1)OC(=O)C=CC2=CC=C(C=C2)O)O)O)O
- Molecular Formula
- C15H18O7
- Molecular Weight
- 310.3020
- Inchikey
- VEGOPIRPQIZFRD-UVHWXNHCSA-N
- Inchi
- InChI=1S/C15H18O7/c1-8-12(18)13(19)14(20)15(21-8)22-11(17)7-4-9-2-5-10(16)6-3-9/h2-8,12-16,18-20H,1H3/b7-4+/t8-,12-,13+,14+,15-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O)O
- Cas Id
- 102719-86-8
- Ob Score
- 25.7690
- Mol Logp
- -0.2239
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4500
- Polar Surface Area
- 116.4500
- Molecular Volume
- 238.3800
- Alogp
- 0.6440
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-(4-Coumaroyl)Alpha-Rhamnopyranose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-(4-coumaroyl)alpha-rhamnopyranose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(4-coumaroyl)alpha-rhamnopyranose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Carp
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Carp
Role
alias
Source
HERB_v2
Preferred
No
Name
102719-86-8
Role
alias
Source
HERB_v2
Preferred
No
Name
102719-86-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Deoxy-1-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-alpha-L-mannopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Deoxy-1-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-alpha-L-mannopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-L-Mannopyranose, 6-deoxy-, 1-(3-(4-hydroxyphenyl)-2-propenoate), (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-L-Mannopyranose, 6-deoxy-, 1-(3-(4-hydroxyphenyl)-2-propenoate), (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(P-Coumaroyl)-Alpha-L-Rhamnopyranose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-(p-Coumaroyl)--alpha-L-rhamnopyranose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-(p-coumaroyl)-alpha-l-rhamnopyranose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
东北鹤虱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG BEI HE SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
European Stickseed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Carp102719-86-86-Deoxy-1-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-alpha-L-mannopyranose[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoatealpha-L-Mannopyranose, 6-deoxy-, 1-(3-(4-hydroxyphenyl)-2-propenoate), (E)-1-(P-Coumaroyl)-Alpha-L-Rhamnopyranose1-(p-Coumaroyl)--alpha-L-rhamnopyranose东北鹤虱DONG BEI HE SHIEuropean Stickseed
Cross References
Trusted external identifiers retained for this final record.
Cas
102719-86-8
Herb
HBIN001396HBIN002952
Tcmid
308264184
Tcmsp
MOL012968
Sym Map
SMIT13680SMIT19150
Pub Chem
6438942
Tcmbank
TCMBANKIN017151TCMBANKIN060147
Etcm Ingredient
1-(p-Coumaroyl)--alpha-L-rhamnopyranose
Itcmdb Generated
ITX-INGREDIENT-6E3002EE020AITX-INGREDIENT-9F1D1E72FB95
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.42511
Jx
1.85407
Jy
1.98038
Bic
0.71247
Cic
1.03431
Phi
5.40764
Sic
0.76806
Log D
0.642
Sc 0
22
Sc 1
23
Sc 2
32
Type
Other ingredients
Alog P
0.644
Chi 0
16.2756
Chi 1
10.3799
Chi 2
9.59453
In Ch I
InChI=1S/C15H18O7/c1-8-12(18)13(19)14(20)15(21-8)22-11(17)7-4-9-2-5-10(16)6-3-9/h2-8,12-16,18-20H,1H3/b7-4+/t8-,12-,13+,14+,15-/m0/s1
Mol Wt
310.302
Pmi X
77.3442
Cas Id
102719-86-8
Energy
37.33
Sc 3 C
8
Sc 3 P
39
Smiles
CC1C(C(C(C(O1)OC(=O)C=CC2=CC=C(C=C2)O)O)O)O[C@@]1([H])(O[H])[C@]([H])(C([H])([H])[H])O[C@@]([H])(OC(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c([H])c2[H])[C@]([H])(O[H])[C@]1([H])O[H]
Zagreb
110
Chi 3 C
1.76119
Chi 3 P
7.88262
Chi V 0
11.8645
Chi V 1
6.75629
Chi V 2
5.04312
Kappa 1
18.3403
Kappa 2
8.20312
Kappa 3
4.99671
Mol Log P
-0.2239
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.716
Chi 3 Ch
0
Dipole X
4.2453
Dipole Y
-0.25676
Dipole Z
1.02167
Iac Mean
1.48909
In Ch Ikey
VEGOPIRPQIZFRD-UVHWXNHCSA-N
Is Chiral
0
Ob Score
25.76925.76914445
Suppress
0
Tcm Name
东北鹤虱
Chi V 3 C
0.66871
Chi V 3 P
3.34565
Es Sum D O
11.698
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
3
Hbd Count
4
Iac Total
59.5636
Jurs Rasa
0.52821
Jurs Rncg
0.14449
Jurs Rncs
6.1928
Jurs Rpcg
0.28554
Jurs Rpcs
2.34488
Jurs Rpsa
0.47178
Jurs Sasa
499.778
Jurs Tasa
263.988
Jurs Tpsa
235.79
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
83.3577
Shadow Xz
56.1231
Shadow Yz
27.3748
Shadow Nu
3.46012
Tcm Name2
DONG BEI HE SHI
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/1692.mol2
Reference
48
Chi V 3 Ch
0
Dipole Mag
4.37405
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
38.026
Es Sum Ss O
10.069
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7553
Kappa 2 Am
7.10035
Kappa 3 Am
4.2068
Num Hdonors
4
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.15
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.781
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.593
Es Sum Dss C
-0.771
Es Sum S Ch3
1.492
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-339.888
Jurs Dpsa 3
97.7235
Jurs Fnsa 1
0.84003
Jurs Fnsa 2
-2.25331
Jurs Fnsa 3
-0.17877
Jurs Fpsa 1
0.15996
Jurs Fpsa 2
0.16122
Jurs Fpsa 3
0.01677
Jurs Pnsa 1
419.833
Jurs Pnsa 2
-1126.16
Jurs Pnsa 3
-89.3411
Jurs Ppsa 1
79.9452
Jurs Ppsa 3
8.38237
Jurs Wnsa 1
209.824
Jurs Wnsa 2
-562.828
Jurs Wnsa 3
-44.6508
Jurs Wpsa 1
39.9549
Jurs Wpsa 3
4.18932
Num Pi Bonds
0
Tcm Name En
European Stickseed
Admet Psa 2 D
118.422
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
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.376
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
0.644
Admet Ext Ppb
-9.70521
Drug Likeness
0.45
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
1
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
7
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
3.84853
Shadow Xyfrac
0.61162
Shadow Xzfrac
0.66883
Shadow Yzfrac
0.695
Strain Energy
24.66
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
310.105
Molecular Sasa
484.724
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.0395
Shadow Ylength
7.99837
Shadow Zlength
4.92452
Admet Bbb Level
4
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O)O
Molecular Savol
426.665
Molecule Weight
310.33
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.78029
Admet Solubility
-1.336
Canonical Smiles
CC1C(C(C(C(O1)OC(=O)C=CC2=CC=C(C=C2)O)O)O)O
Herb Alias Names
1-Carp102719-86-8[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoatealpha-L-Mannopyranose, 6-deoxy-, 1-(3-(4-hydroxyphenyl)-2-propenoate), (E)-6-Deoxy-1-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-alpha-L-mannopyranose
Minimized Energy
12.67
Molecular Weight
310.110
Molecular Volume
238.38
Molecular Weight
310.299310.3
Num Macro Chains
0
Molecular Formula
C15H18O7
Molecular Formula
C15H18O7
Molecular Formula
C15H18O7
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
197.558
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.561
Admet Ext Hepatotoxic
-5.32152
Admet Unknown Alog P98
0
Molecular Surface Area
304.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
116.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.407
Admet Ext Ppb Applicability#Md
13.9362
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4634
Admet Ext Ppb Applicability#Mdpvalue
0.000139
Molecular Fractional Polar Surface Area
0.382
Admet Ext Hepatotoxic Applicability#Md
11.6454
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001057
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000653
Quantitative Estimate Of Drug Likeness（Qed）
0.450