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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31025
- Core Entity Id
- 37669
- Source Entity Count
- 1
- Preferred Name
- Pterostilbene
- Name En
- Pubchem Id
- 5281727
- Smiles Canonical
- COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)O)OC
- Molecular Formula
- C16H16O3
- Molecular Weight
- 256.3010
- Inchikey
- VLEUZFDZJKSGMX-ONEGZZNKSA-N
- Inchi
- InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+
- Isomeric Smiles
- COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OC
- Cas Id
- 537-42-8
- Ob Score
- 77.5425
- Mol Logp
- 3.5798
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8500
- Polar Surface Area
- 38.6900
- Molecular Volume
- 206.4800
- Alogp
- 3.5410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pterostilbene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pterostilbene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pterostilbene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pterostilbene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pterostilbene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-4-(3,5-dimethoxystyryl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-4-(3,5-dimethoxystyryl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
18259-15-9
Role
alias
Source
HERB_v2
Preferred
No
Name
18259-15-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',5'-Dimethoxy-4-stilbenol
Role
alias
Source
TCMBank
Preferred
No
Name
3',5'-Dimethoxy-4-stilbenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',5'-Dimethoxy-4-stilbenol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dimethoxy-4'-hydroxy-trans-stilbene
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dimethoxy-4'-hydroxystilbene
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,5-Dimethoxystyryl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(3,5-Dimethoxystyryl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Stilbenol, 3',5'-dimethoxy-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[2-(3,5-dimethoxyphenyl)ethenyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[2-(3,5-dimethoxyphenyl)vinyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
537-42-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
537-42-8
Role
alias
Source
HERB_v2
Preferred
No
Name
537-42-8
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000305
Role
alias
Source
TCMBank
Preferred
No
Name
C10287
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000345
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000759434
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000863581
Role
alias
Source
TCMBank
Preferred
No
Name
NSC613735
Role
alias
Source
TCMBank
Preferred
No
Name
P1499_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 4-(2-(3,5-dimethoxyphenyl)ethenyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Pterocarpus marsupium
Role
alias
Source
TCMBank
Preferred
No
Name
Pterostilbene, Pterocarpus marsupium
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000440694
Role
alias
Source
TCMBank
Preferred
No
Name
pterostilbene
Role
alias
Source
TCMBank
Preferred
No
Name
pterostilbene, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
pterostilbene, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-3,5-Dimethoxy-4′-hydroxystilbene
Role
alias
Source
TCMBank
Preferred
No
Name
trans-pterostilbene
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-pterostilbene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-4-(3,5-dimethoxystyryl)phenol18259-15-93',5'-Dimethoxy-4-stilbenol3,5-Dimethoxy-4'-hydroxy-trans-stilbene3,5-dimethoxy-4'-hydroxystilbene4-(3,5-Dimethoxystyryl)phenol4-Stilbenol, 3',5'-dimethoxy-, (E)-4-[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]phenol4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]phenol4-[2-(3,5-dimethoxyphenyl)ethenyl]phenol4-[2-(3,5-dimethoxyphenyl)vinyl]phenol537-42-8ACon1_000305C10287MEGxp0_000345MLS000759434MLS000863581NSC613735P1499_SIGMAPhenol, 4-(2-(3,5-dimethoxyphenyl)ethenyl)-, (E)-Pterocarpus marsupiumPterostilbene, Pterocarpus marsupiumSMR000440694pterostilbene, (E)-trans-3,5-Dimethoxy-4′-hydroxystilbenetrans-pterostilbene
Cross References
Trusted external identifiers retained for this final record.
Cas
537-42-8
Hit
C0336
Herb
HBIN041217
Npass
NPC180508
Tcmid
18149
Tcmsp
MOL011980
Sym Map
SMIT12801
Tcm Id
18733
Pub Chem
5281727
Tcmbank
TCMBANKIN036797
Etcm Ingredient
Pterostilbene
Itcmdb Generated
ITX-INGREDIENT-B14E84902FB2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.0503
Jx
2.18487
Jy
2.25956
Bic
0.6415
Cic
1.19762
Phi
4.46771
Sic
0.71806
Log D
3.533
Sc 0
19
Sc 1
20
Sc 2
26
Type
Other ingredients
Alog P
3.541
Chi 0
13.6649
Chi 1
9.20703
Chi 2
7.82492
In Ch I
InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+
Mol Wt
256.301
Pmi X
93.7168
Cas Id
537-42-8
Energy
26
Sc 3 C
5
Sc 3 P
31
Smiles
COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)O)OC
Zagreb
92
37 Flag
37
Chi 3 C
1.10517
Chi 3 P
6.27329
Chi V 0
10.9599
Chi V 1
5.91245
Chi V 2
4.07086
C Count
16
Kappa 1
15.39
Kappa 2
7.69526
Kappa 3
4.795
Mol Log P
3.579800000000003
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
76.133
Chi 3 Ch
0
Dipole X
3.04031
Dipole Y
3.20853
Dipole Z
-0.00021
Iac Mean
1.33628
In Ch Ikey
VLEUZFDZJKSGMX-ONEGZZNKSA-N
Is Chiral
0
Ob Score
77.5425359477.54253677.543
Suppress
0
Admet Bbb
0.328
Chi V 3 C
0.40306
Chi V 3 P
2.73509
Es Sum D O
0
Es Sum T N
0
E Adj Equ
222.975
E Adj Mag
296.423
Hba Count
2
Hbd Count
1
Iac Total
46.77
Jurs Rasa
0.78768
Jurs Rncg
0.25211
Jurs Rncs
13.1283
Jurs Rpcg
0.24977
Jurs Rpcs
1.68916
Jurs Rpsa
0.21231
Jurs Sasa
467.303
Jurs Tasa
368.086
Jurs Tpsa
99.2173
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
77.6491
Shadow Xz
42.0441
Shadow Yz
26.2882
Shadow Nu
4.38344
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/羌活/宽叶羌活 Notopterygium forbesii/structure/pterostilbene.mol2
Chi V 3 Ch
0
Dipole Mag
4.4202
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
9.221
Es Sum Ss O
10.436
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.4907
Kappa 2 Am
6.29222
Kappa 3 Am
3.75945
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
12.709
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.776
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.935
Es Sum Dss C
0
Es Sum S Ch3
3.254
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-170.709
Jurs Dpsa 3
50.2499
Jurs Fnsa 1
0.68265
Jurs Fnsa 2
-0.97719
Jurs Fnsa 3
-0.09262
Jurs Fpsa 1
0.31734
Jurs Fpsa 2
0.0988
Jurs Fpsa 3
0.01491
Jurs Pnsa 1
319.006
Jurs Pnsa 2
-456.644
Jurs Pnsa 3
-43.2808
Jurs Ppsa 1
148.297
Jurs Ppsa 3
6.9691
Jurs Wnsa 1
149.073
Jurs Wnsa 2
-213.391
Jurs Wnsa 3
-20.2253
Jurs Wpsa 1
69.2997
Jurs Wpsa 3
3.25668
Num Pi Bonds
0
Admet Psa 2 D
38.675
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
3.541
Admet Ext Ppb
2.19317
Drug Likeness
0.85
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
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
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
19
Rad Of Gyration
3.23013
Shadow Xyfrac
0.5475
Shadow Xzfrac
0.82962
Shadow Yzfrac
0.8125
Strain Energy
28.78
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
256.11
Molecular Sasa
471.375
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9045
Shadow Ylength
9.51555
Shadow Zlength
3.40018
Admet Bbb Level
1
Isomeric Smiles
COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OC
Molecular Savol
416.062
Molecule Weight
256.32
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.29713
Admet Solubility
-3.813
Canonical Smiles
COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)O)OC
Herb Alias Names
537-42-8trans-pterostilbene4-(3,5-Dimethoxystyryl)phenol(E)-4-(3,5-dimethoxystyryl)phenol4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol18259-15-93',5'-Dimethoxy-4-stilbenolpterostilbene, (E)-4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]phenol
Minimized Energy
-2.78
Molecular Weight
256.110
Molecular Volume
206.48
Molecular Weight
256.3
Num Macro Chains
0
Molecular Formula
C16H16O3
Molecular Formula
C16H16O3
Molecular Formula
C16H16O3
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
64.2143
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.468
Admet Ext Hepatotoxic
-2.47799
Admet Unknown Alog P98
0
Molecular Surface Area
277.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
38.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.136
Admet Ext Ppb Applicability#Md
9.92403
Fda Maximum Daily Dose (Fdamdd)
0.340
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.8229
Admet Ext Ppb Applicability#Mdpvalue
0.921182
Molecular Fractional Polar Surface Area
0.139
Admet Ext Hepatotoxic Applicability#Md
10.0556
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.03059
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.079723
Quantitative Estimate Of Drug Likeness（Qed）
0.850