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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40753
- Core Entity Id
- 83764
- Source Entity Count
- 1
- Preferred Name
- desrhamnosylacteoside
- Name En
- Pubchem Id
- 5273566
- Smiles Canonical
- O=C(C=Cc1ccc(O)c(O)c1)OC1C(CO)OC(OCCc2ccc(O)c(O)c2)C(O)C1O
- Molecular Formula
- C23H26O11
- Molecular Weight
- 478.4460
- Inchikey
- UHIGZYLCYRQESL-VJWFJHQPSA-N
- Inchi
- InChI=1S/C23H26O11/c24-11-18-22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)20(30)21(31)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21-,22-,23-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 1.5609
- 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
- 364.6000
- Alogp
- 1.3430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
desrhamnosyl acteoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
desrhamnosyl acteoside
Role
preferred
Source
TCMBank
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
(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
84744-28-5
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000369
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-224551
Role
alias
Source
TCMBank
Preferred
No
Name
Calceolarioside A
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000507
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
desrhamnosyl acteoside臭梧桐Clerodendron trichotomum(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl] ester(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl] ester84744-28-5ACon1_000369AIDS-224551Calceolarioside AMEGxp0_000507[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoatebeta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023498
Tcmbank
TCMBANKIN002228TCMBANKIN058167
Etcm Ingredient
Desrhamnosylacteosidedesrhamnosyl acteoside
Itcmdb Generated
ITX-INGREDIENT-0842AD7F48C0ITX-INGREDIENT-2E6F51439F6DITX-INGREDIENT-E89F2250B7D3
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.08746
Jx
1.48706
Jy
1.58981
Bic
0.74869
Cic
0.99999
Phi
8.99103
Sic
0.80343
Log D
1.331
Sc 0
34
Sc 1
36
Sc 2
50
Alog P
1.343
Chi 0
24.8277
Chi 1
16.1888
Chi 2
14.6626
Pmi X
177.762
Energy
37.66
Sc 3 C
12
Sc 3 P
63
Smiles
C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)Oc1(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])(OC(=O)\C([H])=C([H])\c3c([H])c([H])c(O[H])c(O[H])c3[H])[C@@]([H])(C([H])([H])O[H])O2)c1[H]
Zagreb
172
37 Flag
37
Chi 3 C
2.49404
Chi 3 P
12.3267
Chi V 0
17.8904
Chi V 1
10.3487
Chi V 2
7.63352
C Count
23
Kappa 1
28.5694
Kappa 2
13.5168
Kappa 3
7.99798
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
116.461
Chi 3 Ch
0
Dipole X
-0.56356
Dipole Y
3.23264
Dipole Z
-2.13855
Iac Mean
1.50177
Is Chiral
0
Ob Score
1.560921
Tcm Name
臭梧桐
Chi V 3 C
0.92286
Chi V 3 P
5.1969
Es Sum D O
12.191
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
0.48284
Jurs Rncg
0.09398
Jurs Rncs
4.7532
Jurs Rpcg
0.19046
Jurs Rpcs
1.19604
Jurs Rpsa
0.51715
Jurs Sasa
720.303
Jurs Tasa
347.798
Jurs Tpsa
372.505
Num Atoms
34
Num Bonds
36
Num Rings
3
Shadow Xy
128.717
Shadow Xz
82.5108
Shadow Yz
33.5882
Shadow Nu
4.44032
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 acteoside.mol2
Chi V 3 Ch
0
Dipole Mag
3.91675
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
68.139
Es Sum Ss O
16.095
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
26.0617
Kappa 2 Am
11.7297
Kappa 3 Am
6.75243
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
8.148
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.213
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.309
Es Sum Dss C
-0.906
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
-453.658
Jurs Dpsa 3
151.933
Jurs Fnsa 1
0.8149
Jurs Fnsa 2
-3.41223
Jurs Fnsa 3
-0.19269
Jurs Fpsa 1
0.18509
Jurs Fpsa 2
0.27772
Jurs Fpsa 3
0.01824
Jurs Pnsa 1
586.981
Jurs Pnsa 2
-2457.84
Jurs Pnsa 3
-138.79
Jurs Ppsa 1
133.322
Jurs Ppsa 3
13.1439
Jurs Wnsa 1
422.804
Jurs Wnsa 2
-1770.39
Jurs Wnsa 3
-99.9705
Jurs Wpsa 1
96.0326
Jurs Wpsa 3
9.4676
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
-0.331
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.103
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
-11.7168
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
6.51904
Shadow Xyfrac
0.54537
Shadow Xzfrac
0.61236
Shadow Yzfrac
0.63192
Strain Energy
35.86
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
24.46
Shadow Ylength
9.64895
Shadow Zlength
5.5086
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
Num Atom Classes
34
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.38175
Admet Solubility
-3.231
Minimized Energy
1.8
Molecular Weight
478.150
Molecular Volume
364.6
Molecular Weight
478.446478.45
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
-2.881
Admet Ext Hepatotoxic
-6.85162
Admet Unknown Alog P98
0
Molecular Surface Area
458.14
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
14.1138
Fda Maximum Daily Dose (Fdamdd)
0.0120.015
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.0292
Admet Ext Ppb Applicability#Mdpvalue
6.2e-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