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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26947
- Core Entity Id
- 33144
- Source Entity Count
- 1
- Preferred Name
- Myricetin-3-o-l-rhamnoside
- Name En
- Pubchem Id
- 138911127
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
- Molecular Formula
- C21H20O12
- Molecular Weight
- 464.3790
- Inchikey
- DCYOADKBABEMIQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3
- Isomeric Smiles
- CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1943
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2440
- Polar Surface Area
- 206.5900
- Molecular Volume
- 330.9900
- Alogp
- 0.3470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myricetin-3-O-Α-L-Rhamnoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Myricetin-3-O-alpha-L-rhamnoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myricetin-3-O-alpha-L-rhamnoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Myricetin-3-O-Α-L-Rhamnoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myricetin-3-O-α-L-rhamnoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myricetin-3-O-α-L-rhamnoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Myricetin-3-o-alpha-l-rhamnoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Myricetin-3-o-alpha-l-rhamnoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myricetin-3-o-l-rhamnoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Myricetin-3-o-l-rhamnoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
横亘飞彩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HENG GEN FEI CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Orange Stonecrop
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1599224
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1599224
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000737865
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000737865
Role
alias
Source
HERB_v2
Preferred
No
Name
Myricetin 3-O-L-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myricetin 3-O-L-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Myricetin 3-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Myricetin 3-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myricitrin (8CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
Myricitrin (8CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhamnoside,myricetin-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhamnoside,myricetin-3
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13240936
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13240936
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL22788153
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL22788153
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000528196
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000528196
Role
alias
Source
itcmdb_public
Preferred
No
Name
myricetin-3-o-alpha-l-rhamnoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Myricetin-3-O-Α-L-RhamnosideMyricetin-3-O-alpha-L-rhamnoside横亘飞彩HENG GEN FEI CAIOrange Stonecrop5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-oneCHEMBL1599224MLS000737865Myricetin 3-O-L-rhamnosideMyricetin 3-rhamnosideMyricitrin (8CI)Rhamnoside,myricetin-3SCHEMBL13240936SCHEMBL22788153SMR000528196
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036108HBIN036121HBIN036125
Npass
NPC277174
Tcmid
15176254513892739374
Sym Map
SMIT16796
Pub Chem
1389111275352000
Tcmbank
TCMBANKIN012365TCMBANKIN019065TCMBANKIN037981
Etcm Ingredient
Myricetin-3-O-alpha-L-rhamnosideMyricetin-3-O-α-L-rhamnoside
Itcmdb Generated
ITX-INGREDIENT-16F2D59BA8BFITX-INGREDIENT-1C6A490B3DAAITX-INGREDIENT-6255F0EFFD10
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.85895
Jx
1.76001
Jy
1.88157
Bic
0.70684
Cic
1.18543
Phi
6.1709
Sic
0.76499
Log D
-0.291
Sc 0
33
Sc 1
36
Sc 2
55
Type
Other ingredients
Alog P
0.347
Chi 0
24.1873
Chi 1
15.489
Chi 2
15.1451
In Ch I
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3
Mol Wt
464.3790000000001
Pmi X
707.065
Energy
61.19
Sc 3 C
16
Sc 3 P
76
Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)Oc1(O[H])c([H])c(OC(c2c([H])c(O[H])c(O[H])c(O[H])c2[H])=C(O[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O3)C4=O)c4c(O[H])c1[H]
Zagreb
182
Chi 3 C
3.07701
Chi 3 P
13.387
Chi V 0
16.9068
Chi V 1
9.63631
Chi V 2
7.58979
Kappa 1
26.0741
Kappa 2
10.166
Kappa 3
4.98614
Mol Log P
0.1943000000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
108.009
Chi 3 Ch
0
Dipole X
5.61778
Dipole Y
2.39279
Dipole Z
1.0697
Iac Mean
1.54496
In Ch Ikey
DCYOADKBABEMIQ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
侧柏叶横亘飞彩
Chi V 3 C
1.13177
Chi V 3 P
5.29192
Es Sum D O
13.249
Es Sum T N
0
E Adj Equ
543.197
E Adj Mag
745.95
Hba Count
4
Hbd Count
8
Iac Total
81.883
Jurs Rasa
0.38717
Jurs Rncg
0.09076
Jurs Rncs
3.81206
Jurs Rpcg
0.1213
Jurs Rpcs
0.76173
Jurs Rpsa
0.61282
Jurs Sasa
611.344
Jurs Tasa
236.696
Jurs Tpsa
374.648
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
119.365
Shadow Xz
48.0282
Shadow Yz
45.74
Shadow Nu
2.84646
Tcm Name2
CE BAI YEHENG GEN FEI CAI
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/2003_3d_all/6108.mol2/TCM_database/2007_3d_all/15184.mol2
Reference
1, 4176, 605, 658, 1417, 4163, 4205, 4996, 4100
Chi V 3 Ch
0
Dipole Mag
6.19913
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
79.552
Es Sum Ss O
16.507
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.5642
Kappa 2 Am
8.64189
Kappa 3 Am
4.10017
Num Hdonors
8
Num Chains
12
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.786
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-4.317
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.084
Es Sum S Ch3
1.393
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-378.996
Jurs Dpsa 3
149.322
Jurs Fnsa 1
0.80996
Jurs Fnsa 2
-3.45894
Jurs Fnsa 3
-0.22283
Jurs Fpsa 1
0.19003
Jurs Fpsa 2
0.35025
Jurs Fpsa 3
0.02142
Jurs Pnsa 1
495.17
Jurs Pnsa 2
-2114.6
Jurs Pnsa 3
-136.222
Jurs Ppsa 1
116.174
Jurs Ppsa 3
13.0998
Jurs Wnsa 1
302.719
Jurs Wnsa 2
-1292.75
Jurs Wnsa 3
-83.2788
Jurs Wpsa 1
71.0223
Jurs Wpsa 3
8.00851
Num Pi Bonds
0
Tcm Name En
Chinese Arborvitae LeafOrange Stonecrop
Admet Psa 2 D
210.615
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
8
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
-7.59
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
8
Admet Alog P98
0.347
Admet Ext Ppb
-12.815
Drug Likeness
0.244
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
12
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
3.9683
Shadow Xyfrac
0.59138
Shadow Xzfrac
0.64225
Shadow Yzfrac
0.64505
Strain Energy
43.55
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
464.095
Molecular Sasa
609.394
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5897
Shadow Ylength
13.8343
Shadow Zlength
5.12556
Admet Bbb Level
4
Isomeric Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
Molecular Savol
540.556
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.37851
Admet Solubility
-4.543
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
Herb Alias Names
Myricetin 3-rhamnosideMLS000737865Rhamnoside,myricetin-3Myricetin 3-O-L-rhamnosideSMR0005281965,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-oneMyricitrin (8CI)CHEMBL1599224SCHEMBL13240936SCHEMBL22788153
Minimized Energy
17.64
Molecular Weight
464.100
Molecular Volume
330.99
Molecular Weight
463.4 g/mol464.376464.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H20O12
Molecular Formula
C21H20O12
Molecular Formula
C21H20O12
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
345.595
Num Bridge Head Atoms
0
Num Chain Assemblies
12
Num Meso Stereo Atoms
0
Molecular Solubility
-1.416
Admet Ext Hepatotoxic
1.03313
Admet Unknown Alog P98
0
Molecular Surface Area
414.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
206.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.567
Admet Ext Ppb Applicability#Md
13.2999
Fda Maximum Daily Dose (Fdamdd)
0.1500.234
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.6417
Admet Ext Ppb Applicability#Mdpvalue
0.00191
Molecular Fractional Polar Surface Area
0.498
Admet Ext Hepatotoxic Applicability#Md
11.2908
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00236
Quantitative Estimate Of Drug Likeness（Qed）
0.244