ITCMDBv1
IngredientID 29879

Piceid

C20H22O8

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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29879
Core Entity Id
36394
Source Entity Count
1
Preferred Name
Piceid
Name En
Pubchem Id
10178463
Smiles Canonical
OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
Molecular Formula
C20H22O8
Molecular Weight
390.3880
Inchikey
HSTZMXCBWJGKHG-BUFXCDORSA-N
Inchi
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
Isomeric Smiles
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Cas Id
27208-80-6
Ob Score
19.5970
Mol Logp
0.4469
Num H Donors
6
Num H Acceptors
8
Num Rotatable Bonds
5
Drug Likeness
0.4050
Polar Surface Area
139.8400
Molecular Volume
298.0600
Alogp
1.1600

Names

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

Name
Bb_Nc-1760
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Piceid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
BB_NC-1760
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bb_Nc-1760
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bb_nc-1760
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bb_nc-1760
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Piceid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Piceid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Piceid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Piceid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polydatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Polydatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polydatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Polydatin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
piceid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
polydatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
毛脉蓼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
虎杖
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU ZHANG; Eucalyptus sp; HE SHOU WU SA HA LIN YUN SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MAO MAI LIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Fleeceflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Polygonum cuspidatum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-(4-hydroxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-(4-hydroxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
148766-36-3
Role
alias
Source
HERB_v2
Preferred
No
Name
148766-36-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
27208-80-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
27208-80-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5-Trihydroxystilbene-3-beta-monoglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5-Trihydroxystilbene-3-beta-monoglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5-Tsg
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5-Tsg
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5-Dihydroxystilben-3-yl beta-D-Glucopyranoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
65914-17-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
65914-17-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:76155
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:76155
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509386
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL509386
Role
alias
Source
itcmdb_public
Preferred
No
Name
P1878
Role
alias
Source
SymMap_v2
Preferred
No
Name
Piceid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piceid
Role
alias
Source
HERB_v2
Preferred
No
Name
Resveratrol 3-Glucoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
Resveratrol 3-O-beta-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Resveratrol 3-O-beta-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Resveratrol 3-beta-mono-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Resveratrol 3-beta-mono-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trans-Piceid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trans-Piceid
Role
alias
Source
HERB_v2
Preferred
No
Name
Z-PICEID
Role
alias
Source
HERB_v2
Preferred
No
Name
Z-PICEID
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC12888715
Role
alias
Source
SymMap_v2
Preferred
No
Name
beta-D-Glucopyranoside, 3-hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 3-hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Piceid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Piceid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Resveratrol 3-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Resveratrol 3-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Resveratrol 3-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Resveratrol 3-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
resveratrol 3-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
resveratrol 3-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
1-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethylene; (z)-form,3-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Bb_Nc-1760Polydatin毛脉蓼虎杖HU ZHANG; Eucalyptus sp; HE SHOU WU SA HA LIN YUN SHANMAO MAI LIAOJapanese FleeceflowerPolygonum cuspidatum(2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-(4-hydroxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol148766-36-327208-80-63,4,5-Trihydroxystilbene-3-beta-monoglucoside3,4,5-Tsg4',5-Dihydroxystilben-3-yl beta-D-Glucopyranoside65914-17-2CHEBI:76155CHEMBL509386P1878Resveratrol 3-GlucosideResveratrol 3-O-beta-glucopyranosideResveratrol 3-beta-mono-D-glucosideTrans-PiceidZ-PICEIDZINC12888715beta-D-Glucopyranoside, 3-hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenylcis-Piceidcis-Resveratrol 3-O-glucosidecis-Resveratrol 3-glucosideresveratrol 3-O-beta-D-glucoside2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal1-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethylene; (z)-form,3-o-beta-d-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Cas
27208-80-665914-17-2148766-36-3
Hit
C0309
Herb
HBIN017654HBIN039824HBIN040403HBIN001056
Npass
NPC234689NPC303422NPC85799
Tcmid
1726923146
Tcmsp
MOL004551MOL013289
Sym Map
SMIT00328SMIT06452SMIT17213
Tcm Id
170117619685
Pub Chem
101784635281718
Tcmbank
TCMBANKIN025999TCMBANKIN054067TCMBANKIN054368TCMBANKIN056986TCMBANKIN032566
Etcm Ingredient
Piceidpolydatin
Itcmdb Generated
ITX-INGREDIENT-4011F61B0034ITX-INGREDIENT-A847376CEDABITX-INGREDIENT-B678D3232338ITX-INGREDIENT-C0C5A304E7A1ITX-INGREDIENT-E7542D1A6B0B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.65504
Jx
1.69443
Jy
1.7859
Bic
0.70161
Cic
1.1523
Phi
6.55055
Sic
0.7603
Log D
1.087
Sc 0
28
Sc 1
30
Sc 2
42
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
1.16
Chi 0
20.2588
Chi 1
13.3674
Chi 2
12.2247
In Ch I
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1-/t16-,17-,18+,19-,20-/m1/s1
Mol Wt
390.3880000000001
Pmi X
187.753318.159318.187
Cas Id
27208-80-6
Energy
28.9829.3837.31
Sc 3 C
10
Sc 3 P
53
Smiles
c1(O[C@@]([H])([C@]([H])(O[H])[C@@]2([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])c([H])c(\C([H])=C([H])\c3c([H])c([H])c(O[H])c([H])c3[H])c([H])c(O[H])c1[H]c1(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c([H])c(O[H])c([H])c(\C([H])=C([H])/c3c([H])c([H])c(O[H])c([H])c3[H])c1[H]c1(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c([H])c(\C([H])=C([H])\c3c([H])c([H])c(O[H])c([H])c3[H])c([H])c(O[H])c1[H]
Zagreb
144
37 Flag
37
Chi 3 C
2.1004
Chi 3 P
10.1685
Chi V 0
14.7898
Chi V 1
8.65495
Chi V 2
6.50023
C Count
20
Kappa 1
22.68
Kappa 2
10.3469
Kappa 3
6.01637
Mol Log P
0.4469000000000004
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
99.026
Chi 3 Ch
0
Dipole X
4.29246.102966.10578
Dipole Y
6.413716.415838.21718
Dipole Z
-0.594190.085470.08644
Iac Mean
1.47293
In Ch Ikey
HSTZMXCBWJGKHG-BUFXCDORSA-NHSTZMXCBWJGKHG-CUYWLFDKSA-N
Is Chiral
0
Ob Score
19.59719.5974696319.5974721.4427261921.443
Suppress
0
Tcm Name
毛脉蓼虎杖
Chi V 3 C
0.81954
Chi V 3 P
4.37562
Es Sum D O
0
Es Sum T N
0
E Adj Equ
402.749
E Adj Mag
536.955
Hba Count
2
Hbd Count
6
Iac Total
73.6467
Jurs Rasa
0.523010.524040.52424
Jurs Rncg
0.11918
Jurs Rncs
3.856663.88224.49518
Jurs Rpcg
0.19964
Jurs Rpcs
1.109041.54301
Jurs Rpsa
0.475750.475950.47698
Jurs Sasa
579.552584.407584.648
Jurs Tasa
303.115306.255306.497
Jurs Tpsa
276.437278.151
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
104.756108.133108.21
Shadow Xz
55.323355.357160.2082
Shadow Yz
33.887537.736437.7511
Shadow Nu
3.203643.662013.66437
Tcm Name2
HU ZHANG; Eucalyptus sp; HE SHOU WU SA HA LIN YUN SHANMAO MAI LIAO
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/虎杖/structure/piceid.mol2/TCM_database/2003_3d_all/6842.mol2/TCM_database/2003_3d_all/6967.mol2
Reference
2, 658, 660,3452, 3950, 4086, 4186, 4210, 5094, 5501, 55082658
Chi V 3 Ch
0
Dipole Mag
8.855318.855719.28977
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
58.181
Es Sum Ss O
10.825
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.5906
Kappa 2 Am
8.90773
Kappa 3 Am
5.03111
Num Hdonors
6
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.93
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.65
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.484
Es Sum Dss C
0
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
-392.128-394.326-394.567
Jurs Dpsa 3
120.689120.714120.746
Jurs Fnsa 1
0.837230.837570.8383
Jurs Fnsa 2
-2.7645-2.76564-2.76803
Jurs Fnsa 3
-0.1902-0.19027-0.19248
Jurs Fpsa 1
0.161690.162420.16276
Jurs Fpsa 2
0.155560.156260.15659
Jurs Fpsa 3
0.015770.016280.01632
Jurs Pnsa 1
485.84489.487
Jurs Pnsa 2
-1604.22-1616.26
Jurs Pnsa 3
-111.194-111.2-111.547
Jurs Ppsa 1
93.712294.919895.1613
Jurs Ppsa 3
9.14269.519499.54632
Jurs Wnsa 1
281.57286.059286.178
Jurs Wnsa 2
-929.728-944.551-944.942
Jurs Wnsa 3
-64.6471-64.9826-65.0128
Jurs Wpsa 1
54.311155.471855.6359
Jurs Wpsa 3
5.298625.563255.58124
Num Pi Bonds
0
Tcm Name En
Japanese Fleeceflower Polygonum cuspidatum
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
142.753
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
6
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.565
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.008
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
6
Admet Alog P98
1.16
Admet Ext Ppb
-15.099
Drug Likeness
0.405
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
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 Hacceptors
8
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
18
Organic Count
28
Rad Of Gyration
3.955163.955174.05914
Shadow Xyfrac
0.540990.541380.67669
Shadow Xzfrac
0.66020.6967
Shadow Yzfrac
0.691380.692090.70128
Strain Energy
31.4131.6131.79
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
390.131
Molecular Sasa
582.523
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.057717.058117.0927
Shadow Ylength
11.717511.71769.05685
Shadow Zlength
4.65514.658025.33538
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Molecular Savol
513.697
Molecule Weight
390.42
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.5144
Admet Solubility
-2.072
Canonical Smiles
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
Herb Alias Names
cis-Piceid148766-36-3CHEBI:76155Z-PICEID(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triolbeta-D-Glucopyranoside, 3-hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenyl(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triolcis-Resveratrol 3-glucosidecis-Resveratrol 3-O-glucosideCHEMBL509386
Minimized Energy
-2.41-2.435.7
Molecular Weight
376.120390.130
Molecular Volume
298.06298.4
Molecular Weight
390.38390.384
Molecule Formula
C20H22O8|C27H30O14
Num Macro Chains
0
Molecular Formula
C19H20O8C20H22O8
Molecular Formula
C20H22O8
Molecular Formula
C20H22O8
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
241.722
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.182
Admet Ext Hepatotoxic
-5.8814
Admet Unknown Alog P98
0
Molecular Surface Area
373.64
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
139.84
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.414
Admet Ext Ppb Applicability#Md
12.6551
Fda Maximum Daily Dose (Fdamdd)
0.0180.032
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4487
Admet Ext Ppb Applicability#Mdpvalue
0.01701
Molecular Fractional Polar Surface Area
0.374
Admet Ext Hepatotoxic Applicability#Md
10.808
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000103
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.011209
Quantitative Estimate Of Drug Likeness（Qed）
0.4050.422