ITCMDBv1
IngredientID 48961

myricetin-3-O-rhamnopyranoside

C21H20O12

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
48961
Core Entity Id
91972
Source Entity Count
1
Preferred Name
myricetin-3-O-rhamnopyranoside
Name En
Pubchem Id
40491193
Smiles Canonical
C[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O
Molecular Formula
C21H20O12
Molecular Weight
464.3760
Inchikey
DCYOADKBABEMIQ-FHAIKQJESA-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/t6-,14-,17+,18+,21+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
0.3470
Num H Donors
8
Num H Acceptors
12
Num Rotatable Bonds
3
Drug Likeness
Polar Surface Area
206.5900
Molecular Volume
335.7900
Alogp
0.3470

Names

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

Name
myricetin-3-O-rhamnopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
myricetin-3-O-rhamnopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
儿茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ER CHA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

儿茶ER CHA8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN030058
Etcm Ingredient
myricetin-3-O-rhamnopyranoside
Itcmdb Generated
ITX-INGREDIENT-220C4B0B1347ITX-INGREDIENT-9BC7A930819F

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
Alog P
0.347
Chi 0
24.1873
Chi 1
15.489
Chi 2
15.1451
Pmi X
707.819
Energy
39.93
Sc 3 C
16
Sc 3 P
76
Smiles
c1(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
37 Flag
37
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
C Count
21
Kappa 1
26.0741
Kappa 2
10.166
Kappa 3
4.98614
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
108.009
Chi 3 Ch
0
Dipole X
5.45573
Dipole Y
1.85543
Dipole Z
-2.47824
Iac Mean
1.54496
Is Chiral
0
Tcm Name
儿茶
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
0.40215
Jurs Rncg
0.09076
Jurs Rncs
3.69537
Jurs Rpcg
0.1213
Jurs Rpcs
0.87892
Jurs Rpsa
0.59784
Jurs Sasa
618.6
Jurs Tasa
248.772
Jurs Tpsa
369.828
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
118.173
Shadow Xz
47.1151
Shadow Yz
47.5086
Shadow Nu
2.8182
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/儿茶/Strucrure/myricetin-3-O-rhamnopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
6.2729
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 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
-382.871
Jurs Dpsa 3
148.448
Jurs Fnsa 1
0.80946
Jurs Fnsa 2
-3.45679
Jurs Fnsa 3
-0.21737
Jurs Fpsa 1
0.19053
Jurs Fpsa 2
0.35118
Jurs Fpsa 3
0.0226
Jurs Pnsa 1
500.736
Jurs Pnsa 2
-2138.37
Jurs Pnsa 3
-134.465
Jurs Ppsa 1
117.865
Jurs Ppsa 3
13.9835
Jurs Wnsa 1
309.755
Jurs Wnsa 2
-1322.8
Jurs Wnsa 3
-83.1799
Jurs Wpsa 1
72.9112
Jurs Wpsa 3
8.6502
Num Pi Bonds
0
Tcm Name En
ER CHA
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
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
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 Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
3.97266
Shadow Xyfrac
0.60563
Shadow Xzfrac
0.66359
Shadow Yzfrac
0.68617
Strain Energy
39.53
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
14.1454
Shadow Ylength
13.7942
Shadow Zlength
5.01928
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
4
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
Minimized Energy
0.4
Molecular Weight
464.100
Molecular Volume
335.79
Molecular Weight
464.376
Num Macro Chains
0
Molecular Formula
C21H20O12
Molecular Formula
C21H20O12
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)
0.037
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