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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30044
- Core Entity Id
- 36579
- Source Entity Count
- 1
- Preferred Name
- Pinosylvin
- Name En
- Pubchem Id
- 5280457
- Smiles Canonical
- Oc1cc(O)cc(/C=C/c2ccccc2)c1
- Molecular Formula
- C14H12O2
- Molecular Weight
- 212.2480
- Inchikey
- YCVPRTHEGLPYPB-VOTSOKGWSA-N
- Inchi
- InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+
- Isomeric Smiles
- C1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O
- Cas Id
- 106325-78-4
- Ob Score
- Mol Logp
- 3.2682
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7500
- Polar Surface Area
- 40.4600
- Molecular Volume
- 163.9500
- Alogp
- 3.3320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pinosylvin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pinosylvin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pinosylvin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pinosylvin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pinosylvin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
百部
Role
TCM_name
Source
TCMBank
Preferred
No
Name
直立百部Stemona sessilifolia (Miq.)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BAI BU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-5-(2-Phenylethenyl)-1,3-benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-5-(2-Phenylethenyl)-1,3-benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-5-Styrylbenzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-5-Styrylbenzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
102-61-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
102-61-4
Role
alias
Source
HERB_v2
Preferred
No
Name
22139-77-1
Role
alias
Source
HERB_v2
Preferred
No
Name
22139-77-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Stilbenediol, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Stilbenediol, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-stilbenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-stilbenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinosylvine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinosylvine
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-3,5-Dihydroxystilbene
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-3,5-Dihydroxystilbene
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-pinosylvin
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-pinosylvin
Role
alias
Source
itcmdb_public
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.止咳平喘药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
(E)-3,5-stilbenediol
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-pinosylvin
Role
alias
Source
TCMBank
Preferred
No
Name
(trans)-3,5-stilbenediol
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzenediol, 5-(2-phenylethenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzenediol, 5-(2-phenylethenyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzenediol,5-[(1E)-2-phenylethenyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
139P771
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-Dihydroxystilbene
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-trans-stilbene
Role
alias
Source
TCMBank
Preferred
No
Name
3-06-00-05577 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-(2-phenylethenyl)-1,3-benzenediol
Role
alias
Source
TCMBank
Preferred
No
Name
5-(2-phenylethenyl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-(2-phenylvinyl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-Styrylresorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(1E)-2-phenylethenyl]benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(E)-2-PHENYLETHENYL]-1,3-BENZENEDIOL
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(E)-2-phenylethenyl]benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(E)-2-phenylvinyl]benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(E)-styryl]benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
881R434AIB
Role
alias
Source
TCMBank
Preferred
No
Name
A815968
Role
alias
Source
TCMBank
Preferred
No
Name
AC-7928
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQX1Y
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7AYY
Role
alias
Source
TCMBank
Preferred
No
Name
AK162490
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000276828
Role
alias
Source
TCMBank
Preferred
No
Name
AX8015298
Role
alias
Source
TCMBank
Preferred
No
Name
BC657151
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50045924
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K94645280-001-02-1
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1870942
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001753
Role
alias
Source
TCMBank
Preferred
No
Name
C01745
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-38399
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17323
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:36011
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL101506
Role
alias
Source
TCMBank
Preferred
No
Name
D33B05BD-8441-4288-A247-D461C3D1F1CA
Role
alias
Source
TCMBank
Preferred
No
Name
I14-6890
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK13090001
Role
alias
Source
TCMBank
Preferred
No
Name
LS-146810
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-880-993
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-044-723-416
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00179033-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-362430
Role
alias
Source
TCMBank
Preferred
No
Name
Pinosylvin, >=97.0% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem19089
Role
alias
Source
TCMBank
Preferred
No
Name
SC-20584
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL454262
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066433.P001
Role
alias
Source
TCMBank
Preferred
No
Name
ST24035072
Role
alias
Source
TCMBank
Preferred
No
Name
ST51054405
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000307
Role
alias
Source
TCMBank
Preferred
No
Name
Stilbene, 1f
Role
alias
Source
TCMBank
Preferred
No
Name
Stilbene, 3,5-dihydroxy-, trans-
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-75IT683K8W component YCVPRTHEGLPYPB-VOTSOKGWSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-881R434AIB
Role
alias
Source
TCMBank
Preferred
No
Name
W2082
Role
alias
Source
TCMBank
Preferred
No
Name
ZB015246
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC901115
Role
alias
Source
TCMBank
Preferred
No
Name
pound inverted question markPinosylvin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
百部直立百部Stemona sessilifolia (Miq.)BAI BU(E)-5-(2-Phenylethenyl)-1,3-benzenediol(E)-5-Styrylbenzene-1,3-diol102-61-422139-77-13,5-Stilbenediol, (E)-3,5-stilbenediolPinosylvinetrans-3,5-Dihydroxystilbenetrans-pinosylvin9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)(E)-3,5-stilbenediol(E)-pinosylvin(trans)-3,5-stilbenediol1,3-Benzenediol, 5-(2-phenylethenyl)-1,3-Benzenediol, 5-(2-phenylethenyl)-, (E)-1,3-Benzenediol,5-[(1E)-2-phenylethenyl]-139P7713,5-Dihydroxystilbene3,5-dihydroxy-trans-stilbene3-06-00-05577 (Beilstein Handbook Reference)5-(2-phenylethenyl)-1,3-benzenediol5-(2-phenylethenyl)benzene-1,3-diol5-(2-phenylvinyl)benzene-1,3-diol5-Styrylresorcinol5-[(1E)-2-phenylethenyl]benzene-1,3-diol5-[(E)-2-PHENYLETHENYL]-1,3-BENZENEDIOL5-[(E)-2-phenylethenyl]benzene-1,3-diol5-[(E)-2-phenylvinyl]benzene-1,3-diol5-[(E)-styryl]benzene-1,3-diol881R434AIBA815968AC-7928AC1NQX1YAC1Q7AYYAK162490AKOS000276828AX8015298BC657151BDBM50045924BRD-K94645280-001-02-1BRN 1870942BSPBio_001753C01745CCG-38399CHEBI:17323CHEBI:36011CHEMBL101506D33B05BD-8441-4288-A247-D461C3D1F1CAI14-6890LMPK13090001LS-146810MolPort-000-880-993MolPort-044-723-416NCGC00179033-01NSC-362430Pinosylvin, >=97.0% (HPLC)PubChem19089SC-20584SCHEMBL454262SDCCGMLS-0066433.P001ST24035072ST51054405Spectrum5_000307Stilbene, 1fStilbene, 3,5-dihydroxy-, trans-UNII-75IT683K8W component YCVPRTHEGLPYPB-VOTSOKGWSA-NUNII-881R434AIBW2082ZB015246ZINC901115pound inverted question markPinosylvin
Cross References
Trusted external identifiers retained for this final record.
Cas
106325-78-4
Hit
C0314
Herb
HBIN040035
Npass
NPC291789
Tcmid
17406
Sym Map
SMIT17235
Tcm Id
20583825320584
Pub Chem
5280457
Tcmbank
TCMBANKIN003105TCMBANKIN058311
Etcm Ingredient
Pinosylvin
Itcmdb Generated
ITX-INGREDIENT-79FFED5BBC0DITX-INGREDIENT-CA93EB56DD69
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.78063
Jx
2.21065
Jy
2.24733
Bic
0.60646
Cic
1.21936
Phi
3.14874
Sic
0.69515
Log D
3.267
Sc 0
16
Sc 1
17
Sc 2
22
Type
Other ingredients
Alog P
3.332
Chi 0
11.3805
Chi 1
7.73718
Chi 2
6.86486
In Ch I
InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+
Mol Wt
212.248
Pmi X
54.6752
Cas Id
106325-78-4
Energy
25.85
Sc 3 C
4
Sc 3 P
25
Smiles
c1([H])c([H])c(\C([H])=C([H])\c2c([H])c(O[H])c([H])c(O[H])c2[H])c([H])c([H])c1[H]
Zagreb
78
37 Flag
37
Chi 3 C
0.98559
Chi 3 P
4.98405
Chi V 0
8.66792
Chi V 1
5.00063
Chi V 2
3.52676
C Count
14
Kappa 1
12.4567
Kappa 2
6.07438
Kappa 3
4.07679
Mol Log P
3.268200000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
64.9
Chi 3 Ch
0
Dipole X
-1.63429
Dipole Y
-1.90122
Dipole Z
0.00025
Iac Mean
1.29583
In Ch Ikey
YCVPRTHEGLPYPB-VOTSOKGWSA-N
Is Chiral
0
Suppress
0
Tcm Name
百部
Admet Bbb
0.217
Chi V 3 C
0.34152
Chi V 3 P
2.19267
Es Sum D O
0
Es Sum T N
0
E Adj Equ
177.862
E Adj Mag
240.215
Hba Count
0
Hbd Count
2
Iac Total
36.2834
Jurs Rasa
0.74058
Jurs Rncg
0.29505
Jurs Rncs
15.1114
Jurs Rpcg
0.5
Jurs Rpcs
3.74365
Jurs Rpsa
0.25941
Jurs Sasa
401.465
Jurs Tasa
297.319
Jurs Tpsa
104.146
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
64.5103
Shadow Xz
36.3114
Shadow Yz
20.4302
Shadow Nu
3.79613
Tcm Name2
直立百部Stemona sessilifolia (Miq.)
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/百部/直立百部Stemona sessilifolia (Miq.)/Structure/pinosylvin.mol2
Chi V 3 Ch
0
Dipole Mag
2.50708
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
18.594
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.6123
Kappa 2 Am
4.74733
Kappa 3 Am
3.04557
Num Hdonors
2
Num Chains
3
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
14.34
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.965
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.766
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
-372.482
Jurs Dpsa 3
51.629
Jurs Fnsa 1
0.9639
Jurs Fnsa 2
-1.1786
Jurs Fnsa 3
-0.12592
Jurs Fpsa 1
0.03609
Jurs Fpsa 2
0.00537
Jurs Fpsa 3
0.00268
Jurs Pnsa 1
386.973
Jurs Pnsa 2
-473.164
Jurs Pnsa 3
-50.5496
Jurs Ppsa 1
14.4916
Jurs Ppsa 3
1.07943
Jurs Wnsa 1
155.356
Jurs Wnsa 2
-189.959
Jurs Wnsa 3
-20.2939
Jurs Wpsa 1
5.81785
Jurs Wpsa 3
0.43335
Num Pi Bonds
0
Tcm Name En
BAI BU
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
Admet Psa 2 D
41.631
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
2
Es Count Ss O
0
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
2
Num H Donors
2
Admet Alog P98
3.332
Admet Ext Ppb
1.95525
Drug Likeness
0.75
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
2
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
12
Organic Count
16
Rad Of Gyration
3.33929
Shadow Xyfrac
0.6422
Shadow Xzfrac
0.82735
Shadow Yzfrac
0.77207
Strain Energy
27.93
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
212.084
Molecular Sasa
408.639
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9077
Shadow Ylength
7.78224
Shadow Zlength
3.40021
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O
Molecular Savol
363.558
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.69526
Admet Solubility
-2.995
Canonical Smiles
C1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O)O
Herb Alias Names
22139-77-1Pinosylvinetrans-3,5-Dihydroxystilbene102-61-4(E)-5-Styrylbenzene-1,3-dioltrans-pinosylvin3,5-stilbenediol3,5-Stilbenediol, (E)-(E)-5-(2-Phenylethenyl)-1,3-benzenediol
Minimized Energy
-2.08
Molecular Weight
212.080
Molecular Volume
163.95
Molecular Weight
212.244
Num Macro Chains
0
Molecular Formula
C14H12O2
Molecular Formula
C14H12O2
Molecular Formula
C14H12O2
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.673
Admet Ext Hepatotoxic
-3.85815
Admet Unknown Alog P98
0
Molecular Surface Area
218.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.214
Admet Ext Ppb Applicability#Md
11.3717
Fda Maximum Daily Dose (Fdamdd)
0.519
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3353
Admet Ext Ppb Applicability#Mdpvalue
0.303088
Molecular Fractional Polar Surface Area
0.185
Admet Ext Hepatotoxic Applicability#Md
10.1006
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001411
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.072084
Quantitative Estimate Of Drug Likeness（Qed）
0.750