ITCMDBv1
IngredientID 5980

4h-1-benzopyran-4-one,3-((6-o-acetyl-beta-d-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-

C24H24O12

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Herb: 5Ingredient: 1Target: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5980
Core Entity Id
9831
Source Entity Count
1
Preferred Name
4h-1-benzopyran-4-one,3-((6-o-acetyl-beta-d-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-
Name En
Pubchem Id
5487254
Smiles Canonical
CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)O)O)O)O
Molecular Formula
C24H24O12
Molecular Weight
504.4440
Inchikey
DDGCBCUITQFEFG-ZTHZTRLZSA-N
Inchi
InChI=1S/C24H24O12/c1-10(25)33-9-16-18(28)20(30)21(31)24(35-16)36-23-19(29)17-14(27)7-13(32-2)8-15(17)34-22(23)11-3-5-12(26)6-4-11/h3-8,16,18,20-21,24,26-28,30-31H,9H2,1-2H3/t16-,18-,20+,21-,24+/m1/s1
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)O)O)O)O
Cas Id
123442-25-1
Ob Score
3.4270
Mol Logp
0.6293
Num H Donors
5
Num H Acceptors
12
Num Rotatable Bonds
6
Drug Likeness
0.2950
Polar Surface Area
181.4400
Molecular Volume
368.7200
Alogp
0.5470

Names

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

Name
4H-1-Benzopyran-4-One, 3-((6-O-Acetyl-Beta-D-Glucopyranosyl)Oxy)-5-Hydroxy-2-(4-Hydroxyphenyl)-7-Methoxy-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4h-1-benzopyran-4-one,3-((6-o-acetyl-beta-d-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4h-1-benzopyran-4-one,3-((6-o-acetyl-beta-d-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
((2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl)oxy)oxan-2-yl)methyl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
((2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl)oxy)oxan-2-yl)methyl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl)oxyoxan-2-yl)methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
123442-25-1
Role
alias
Source
HERB_v2
Preferred
No
Name
123442-25-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-((6-O-acetyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-((6-O-acetyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID4076504
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID4076504
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60154013
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60154013
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neocomplanoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Neocomplanoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
neocomplanoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
沙菀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHA WAN ZI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
扁茎黄芪
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BIAN JING HUANG QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Flatstem Milkvetch
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
AC1NUPAO
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-chromen-3-yl]oxy-oxan-2-yl]methyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-chromen-3-yl]oxy-tetrahydropyran-2-yl]methyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-keto-7-methoxy-chromen-3-yl]oxy-tetrahydropyran-2-yl]methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-3-chromenyl]oxy]-2-tetrahydropyranyl]methyl ester
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4H-1-Benzopyran-4-One, 3-((6-O-Acetyl-Beta-D-Glucopyranosyl)Oxy)-5-Hydroxy-2-(4-Hydroxyphenyl)-7-Methoxy-((2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl)oxy)oxan-2-yl)methyl acetic acid((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl)oxyoxan-2-yl)methyl acetate123442-25-1DTXCID4076504DTXSID60154013Neocomplanoside[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate沙菀子SHA WAN ZI13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal扁茎黄芪BIAN JING HUANG QIFlatstem MilkvetchAC1NUPAO[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-chromen-3-yl]oxy-oxan-2-yl]methyl ethanoate[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-chromen-3-yl]oxy-tetrahydropyran-2-yl]methyl acetateacetic acid [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-keto-7-methoxy-chromen-3-yl]oxy-tetrahydropyran-2-yl]methyl esteracetic acid [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-3-chromenyl]oxy]-2-tetrahydropyranyl]methyl ester

Cross References

Trusted external identifiers retained for this final record.

Cas
123442-25-1
Herb
HBIN010409HBIN036592
Npass
NPC153995
Tcmid
15363
Tcmsp
MOL009281
Sym Map
SMIT01529SMIT10437
Tcm Id
2378
Pub Chem
5487254
Tcmbank
TCMBANKIN012192TCMBANKIN052057TCMBANKIN059053
Etcm Ingredient
neocomplanoside
Itcmdb Generated
ITX-INGREDIENT-30BA768A9068ITX-INGREDIENT-A2E0B82DCB4FITX-INGREDIENT-39FC41345EF0

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.32924
Jx
1.65404
Jy
1.77353
Bic
0.77516
Cic
0.84068
Phi
7.72649
Sic
0.83738
Log D
0.121
Sc 0
36
Sc 1
39
Sc 2
57
Type
Other ingredients
Alog P
0.547
Chi 0
26.1455
Chi 1
17.0995
Chi 2
16.043
In Ch I
InChI=1S/C24H24O12/c1-10(25)33-9-16-18(28)20(30)21(31)24(35-16)36-23-19(29)17-14(27)7-13(32-2)8-15(17)34-22(23)11-3-5-12(26)6-4-11/h3-8,16,18,20-21,24,26-28,30-31H,9H2,1-2H3/t16-,18-,20+,21-,24+/m1/s1
Mol Wt
504.4440000000002
Pmi X
745.815
Cas Id
123442-25-1
Energy
42.28
Sc 3 C
15
Sc 3 P
77
Smiles
[C@@]1([H])(O[H])[C@]([H])(OC2=C(c3c([H])c([H])c(O[H])c([H])c3[H])Oc(c([H])c(OC([H])([H])[H])c([H])c4O[H])c4C2=O)O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Zagreb
192
37 Flag
37
Chi 3 C
2.95649
Chi 3 P
13.6343
Chi V 0
19.1518
Chi V 1
10.7723
Chi V 2
8.0911
C Count
24
Kappa 1
28.9941
Kappa 2
12.4531
Kappa 3
6.43413
Mol Log P
0.6292999999999991
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
120.085
Chi 3 Ch
0
Dipole X
-2.41604
Dipole Y
9.02721
Dipole Z
-0.1012
Iac Mean
1.52192
In Ch Ikey
DDGCBCUITQFEFG-ZTHZTRLZSA-N
Is Chiral
0
Ob Score
3.4269676123.427
Suppress
0
Tcm Name
沙菀子
Chi V 3 C
1.05829
Chi V 3 P
5.62497
Es Sum D O
24.656
Es Sum T N
0
E Adj Equ
584.266
E Adj Mag
778.949
Hba Count
7
Hbd Count
5
Iac Total
91.3157
Jurs Rasa
0.56011
Jurs Rncg
0.09198
Jurs Rncs
2.97657
Jurs Rpcg
0.12834
Jurs Rpcs
1.08496
Jurs Rpsa
0.43988
Jurs Sasa
679.584
Jurs Tasa
380.645
Jurs Tpsa
298.939
Num Atoms
36
Num Bonds
39
Num Rings
4
Shadow Xy
134.075
Shadow Xz
52.4083
Shadow Yz
46.5699
Shadow Nu
3.54585
Tcm Name2
BIAN JING HUANG QI
V Adj Equ
425.321
V Adj Mag
490.261
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/沙菀子/structure/neocomplanoside.mol2
Reference
123, 1521
Chi V 3 Ch
0
Dipole Mag
9.34548
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
51.123
Es Sum Ss O
27.053
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
26.1906
Kappa 2 Am
10.6204
Kappa 3 Am
5.30961
Num Hdonors
5
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
8.134
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.318
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.146
Es Sum S Ch3
2.504
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-135.184
Jurs Dpsa 3
122.475
Jurs Fnsa 1
0.59946
Jurs Fnsa 2
-2.52511
Jurs Fnsa 3
-0.15203
Jurs Fpsa 1
0.40053
Jurs Fpsa 2
0.80434
Jurs Fpsa 3
0.02819
Jurs Pnsa 1
407.384
Jurs Pnsa 2
-1716.02
Jurs Pnsa 3
-103.311
Jurs Ppsa 1
272.2
Jurs Ppsa 3
19.1639
Jurs Wnsa 1
276.852
Jurs Wnsa 2
-1166.18
Jurs Wnsa 3
-70.2086
Jurs Wpsa 1
184.983
Jurs Wpsa 3
13.0235
Num Pi Bonds
0
Tcm Name En
SHA WAN ZI
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
183.329
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
5
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.461
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.216
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
5
Admet Alog P98
0.547
Admet Ext Ppb
-12.1087
Drug Likeness
0.295
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
0
Es Count Dss C
4
Es Count S Ch3
2
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
24
Num Ring Bonds
23
Organic Count
36
Rad Of Gyration
4.09634
Shadow Xyfrac
0.59911
Shadow Xzfrac
0.71926
Shadow Yzfrac
0.73788
Strain Energy
38.61
Es Count Ss Ch2
1
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
504.127
Molecular Sasa
683.518
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0737
Shadow Ylength
13.9226
Shadow Zlength
4.53307
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)O)O)O)O
Molecular Savol
603.394
Molecule Weight
504.48
Num Atom Classes
34
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.36517
Admet Solubility
-3.301
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)O)O)O)O
Herb Alias Names
Neocomplanoside123442-25-1DTXSID60154013[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate4H-1-Benzopyran-4-one, 3-((6-O-acetyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-((2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl)oxy)oxan-2-yl)methyl acetic acid((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl)oxyoxan-2-yl)methyl acetate[(2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}oxan-2-yl]methyl acetic acidDTXCID4076504
Minimized Energy
3.67
Molecular Weight
504.130
Molecular Volume
368.72
Molecular Weight
504.44
Molecule Formula
C24H24O12
Num Macro Chains
0
Molecular Formula
C24H24O12
Molecular Formula
C24H24O12
Molecular Formula
C24H24O12
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
36
Num Explicit Bonds
39
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
7
Molecular Polar Sasa
277.991
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-3.106
Admet Ext Hepatotoxic
-2.64083
Admet Unknown Alog P98
0
Molecular Surface Area
472.04
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
181.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.406
Admet Ext Ppb Applicability#Md
12.8717
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7602
Admet Ext Ppb Applicability#Mdpvalue
0.008615
Molecular Fractional Polar Surface Area
0.384
Admet Ext Hepatotoxic Applicability#Md
11.6475
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000648
Quantitative Estimate Of Drug Likeness（Qed）
0.295