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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42573
- Core Entity Id
- 85584
- Source Entity Count
- 1
- Preferred Name
- Desrhamnosyl Isoacteoside
- Name En
- Pubchem Id
- 162899801
- Smiles Canonical
- O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@@H]1O
- Molecular Formula
- C23H26O11
- Molecular Weight
- 478.4460
- Inchikey
- LFKQVVDFNHDYNK-VJWFJHQPSA-N
- Inchi
- InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21-,22-,23-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 1.5822
- Mol Logp
- 1.3430
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 186.3600
- Molecular Volume
- 361.8600
- Alogp
- 1.3430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Desrhamnosyl Isoacteoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
desrhamnosyl isoacteoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
desrhamnosyl isoacteoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
臭梧桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Clerodendron trichotomum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
臭梧桐Clerodendron trichotomum15.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN008427
Etcm Ingredient
desrhamnosyl isoacteoside
Itcmdb Generated
ITX-INGREDIENT-466EE91C623FITX-INGREDIENT-B1C914F843D5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.80776
Jx
1.4402
Jy
1.53992
Bic
0.69746
Cic
1.27969
Phi
8.99103
Sic
0.74846
Log D
1.331
Sc 0
34
Sc 1
36
Sc 2
50
Type
Other ingredients
Alog P
1.343
Chi 0
24.8277
Chi 1
16.1508
Chi 2
14.7913
Pmi X
449.584
Energy
32.53
Sc 3 C
12
Sc 3 P
62
Smiles
c1(O[H])c(O[H])c([H])c([H])c(C([H])([H])C([H])([H])O[C@@]2([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])OC(=O)\C([H])=C([H])\c3c([H])c([H])c(O[H])c(O[H])c3[H])O2)c1[H]
Zagreb
172
37 Flag
37
Chi 3 C
2.55041
Chi 3 P
12.4501
Chi V 0
17.8904
Chi V 1
10.3436
Chi V 2
7.67008
C Count
23
Kappa 1
28.5694
Kappa 2
13.5168
Kappa 3
8.25806
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
116.461
Chi 3 Ch
0
Dipole X
1.13166
Dipole Y
7.22338
Dipole Z
-1.82245
Iac Mean
1.50177
Is Chiral
0
Ob Score
1.58222776
Suppress
0
Tcm Name
臭梧桐
Chi V 3 C
0.93036
Chi V 3 P
5.18237
Es Sum D O
11.985
Es Sum T N
0
E Adj Equ
508.154
E Adj Mag
664.386
Hba Count
4
Hbd Count
7
Iac Total
90.1063
Jurs Rasa
0.4716
Jurs Rncg
0.09253
Jurs Rncs
3.60893
Jurs Rpcg
0.19038
Jurs Rpcs
1.7933
Jurs Rpsa
0.52839
Jurs Sasa
726.728
Jurs Tasa
342.726
Jurs Tpsa
384.002
Num Atoms
34
Num Bonds
36
Num Rings
3
Shadow Xy
129.855
Shadow Xz
77.6375
Shadow Yz
40.5599
Shadow Nu
4.49592
V Adj Equ
388.93
V Adj Mag
444.235
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/臭梧桐/structure/desrhamnosyl isoacteoside.mol2
Chi V 3 Ch
0
Dipole Mag
7.5352
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
68.067
Es Sum Ss O
15.971
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
26.0617
Kappa 2 Am
11.7297
Kappa 3 Am
6.9815
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.205
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.142
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.401
Es Sum Dss C
-0.798
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-462.015
Jurs Dpsa 3
154.135
Jurs Fnsa 1
0.81787
Jurs Fnsa 2
-3.42481
Jurs Fnsa 3
-0.19288
Jurs Fpsa 1
0.18212
Jurs Fpsa 2
0.27304
Jurs Fpsa 3
0.01921
Jurs Pnsa 1
594.372
Jurs Pnsa 2
-2488.9
Jurs Pnsa 3
-140.169
Jurs Ppsa 1
132.356
Jurs Ppsa 3
13.9655
Jurs Wnsa 1
431.947
Jurs Wnsa 2
-1808.75
Jurs Wnsa 3
-101.865
Jurs Wpsa 1
96.1871
Jurs Wpsa 3
10.1491
Num Pi Bonds
0
Tcm Name En
Clerodendron trichotomum
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
Admet Psa 2 D
189.799
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
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.139
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.221
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
1.343
Admet Ext Ppb
-12.2402
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
0
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
26
Num Ring Bonds
18
Organic Count
34
Rad Of Gyration
6.2389
Shadow Xyfrac
0.47108
Shadow Xzfrac
0.64529
Shadow Yzfrac
0.66153
Strain Energy
34.5
Es Count Ss Ch2
3
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
478.148
Molecular Sasa
683.782
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.2576
Shadow Ylength
11.8521
Shadow Zlength
5.17303
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
4
Molecular Savol
602.758
Molecule Weight
478.49
Num Atom Classes
34
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.99003
Admet Solubility
-3.187
Minimized Energy
-1.97
Molecular Weight
478.150
Molecular Volume
361.86
Molecular Weight
478.446
Num Macro Chains
0
Molecular Formula
C23H26O11
Molecular Formula
C23H26O11
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
34
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
9
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.99
Admet Ext Hepatotoxic
-11.7712
Admet Unknown Alog P98
0
Molecular Surface Area
458.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.453
Admet Ext Ppb Applicability#Md
14.1674
Fda Maximum Daily Dose (Fdamdd)
0.023
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.0292
Admet Ext Ppb Applicability#Mdpvalue
4.8e-05
Molecular Fractional Polar Surface Area
0.406
Admet Ext Hepatotoxic Applicability#Md
11.9126
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00023
Quantitative Estimate Of Drug Likeness（Qed）
0.155