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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3561
- Core Entity Id
- 7144
- Source Entity Count
- 1
- Preferred Name
- Desoxyrhapontigenin
- Name En
- Pubchem Id
- 5040205
- Smiles Canonical
- COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O)O
- Molecular Formula
- C15H14O3
- Molecular Weight
- 242.2740
- Inchikey
- IHVRWFJGOIWMGC-NSCUHMNNSA-N
- Inchi
- InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3/b3-2+
- Isomeric Smiles
- COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2768
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8120
- Polar Surface Area
- 60.6900
- Molecular Volume
- 175.6100
- Alogp
- 3.0900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5-Dihydroxy-4'-methoxystilbene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-Dihydroxy-4'-methoxystilbene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5-dihydroxy-4'-methoxystilbene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5-dihydroxy-4'-methoxystilbene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Desoxyrhapontigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Desoxyrhapontigenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Desoxyrhapontigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
desoxyrhapontigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
齿翅决明;天山大黄;爪哇柘树;虎杖;蛇葡萄;毛叶藜芦;钝叶车轴草;何首乌;沃氏桉;防己叶菝葜;乌苏里藜芦;乌苏里藜芦;萨哈林云杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHI CHI JUE MING;TIAN SHAN DA HUANG;ZHAO WA ZHE SHU;HU ZHANG;SHE PU TAO;MAO YE LI LU;DUN YE CHE ZHOU CAO;HE SHOU WU;WO SHI AN;XIAO YE MAI MA TENG;FANG JI YE BA QIA;FANG JI YE BA QIA;WU SU LI LI LU;SA HA LIN YUN SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Toothwing Senna* ;Tianshan Mountain Rhubarb;Java Cudrania* ;Japanese Fleeceflower ;Japanese Fleeceflower ;Largeflower Falsehellebore ;Suckling Clover ;Tuber Fleeceflower ;Wandoo Eucalyptus* ;Smallleaf, Jointfir ;Gansu Greenbrier ;Gansu Greenbrier ;Ussuri Falsehellebore ;Saghalin Spruce
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-5-(4-Methoxystyryl)benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-5-(4-Methoxystyryl)benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dihydroxy-4'-methoxystilbene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dihydroxy-4'-methoxystilbene
Role
alias
Source
itcmdb_public
Preferred
No
Name
33626-08-3
Role
alias
Source
HERB_v2
Preferred
No
Name
33626-08-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-O-Methylresveratrol
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-O-Methylresveratrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxyresveratrol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxyresveratrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL291501
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL291501
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deoxyrhapontigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deoxyrhapontigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Desoxyrhapontigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Desoxyrhapontigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
RESVERATROL 4'-METHYL ETHER
Role
alias
Source
itcmdb_public
Preferred
No
Name
RESVERATROL 4'-METHYL ETHER
Role
alias
Source
HERB_v2
Preferred
No
Name
RU7RRY3RUW
Role
alias
Source
itcmdb_public
Preferred
No
Name
RU7RRY3RUW
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5-Dihydroxy-4'-methoxystilbene齿翅决明;天山大黄;爪哇柘树;虎杖;蛇葡萄;毛叶藜芦;钝叶车轴草;何首乌;沃氏桉;防己叶菝葜;乌苏里藜芦;乌苏里藜芦;萨哈林云杉CHI CHI JUE MING;TIAN SHAN DA HUANG;ZHAO WA ZHE SHU;HU ZHANG;SHE PU TAO;MAO YE LI LU;DUN YE CHE ZHOU CAO;HE SHOU WU;WO SHI AN;XIAO YE MAI MA TENG;FANG JI YE BA QIA;FANG JI YE BA QIA;WU SU LI LI LU;SA HA LIN YUN SHANToothwing Senna* ;Tianshan Mountain Rhubarb;Java Cudrania* ;Japanese Fleeceflower ;Japanese Fleeceflower ;Largeflower Falsehellebore ;Suckling Clover ;Tuber Fleeceflower ;Wandoo Eucalyptus* ;Smallleaf, Jointfir ;Gansu Greenbrier ;Gansu Greenbrier ;Ussuri Falsehellebore ;Saghalin Spruce(E)-5-(4-Methoxystyryl)benzene-1,3-diol33626-08-34'-O-Methylresveratrol4-MethoxyresveratrolCHEMBL291501DeoxyrhapontigeninRESVERATROL 4'-METHYL ETHERRU7RRY3RUW
Cross References
Trusted external identifiers retained for this final record.
Hit
C0364
Herb
HBIN007625HBIN023497
Npass
NPC296920
Tcmid
25890
Tcm Id
1044910450
Pub Chem
50402056255462
Tcmbank
TCMBANKIN030328TCMBANKIN033164TCMBANKIN055752
Etcm Ingredient
3,5-Dihydroxy-4'-methoxystilbeneDesoxyrhapontigenin
Itcmdb Generated
ITX-INGREDIENT-675D42AE191DITX-INGREDIENT-9347E7EA880AITX-INGREDIENT-BE87C224994F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.54248
Jx
2.18607
Jy
2.23439
Bic
0.54749
Cic
1.54498
Phi
3.34592
Sic
0.62201
Log D
3.017
Sc 0
17
Sc 1
18
Sc 2
24
Alog P
3.09
Chi 0
12.2507
Chi 1
8.13103
Chi 2
7.48672
In Ch I
InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3/b3-2+
Mol Wt
242.274
Pmi X
55.3178
Energy
26.25
Sc 3 C
5
Sc 3 P
27
Smiles
COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O)Oc1([H])c(O[H])c([H])c([H])c(\C([H])=C([H])\c2c([H])c(O[H])c([H])c(O[H])c2[H])c1[H]
Zagreb
84
Chi 3 C
1.27427
Chi 3 P
5.39473
Chi V 0
9.03779
Chi V 1
5.13492
Chi V 2
3.70761
Kappa 1
13.4321
Kappa 2
6.25
Kappa 3
4.30178
Mol Log P
3.276800000000002
Sc 3 Ch
0
Alog P Mr
66.595
Chi 3 Ch
0
Dipole X
-0.38661
Dipole Y
1.0856
Dipole Z
-0.00001
Iac Mean
1.37255
In Ch Ikey
IHVRWFJGOIWMGC-NSCUHMNNSA-N
Is Chiral
0
Tcm Name
齿翅决明;天山大黄;爪哇柘树;虎杖;蛇葡萄;毛叶藜芦;钝叶车轴草;何首乌;沃氏桉;防己叶菝葜;乌苏里藜芦;乌苏里藜芦;萨哈林云杉
Admet Bbb
-0.187
Chi V 3 C
0.41605
Chi V 3 P
2.28618
Es Sum D O
0
Es Sum T N
0
E Adj Equ
196.08
E Adj Mag
268.078
Hba Count
0
Hbd Count
3
Iac Total
39.804
Jurs Rasa
0.62436
Jurs Rncg
0.24791
Jurs Rncs
12.6971
Jurs Rpcg
0.33809
Jurs Rpcs
2.44974
Jurs Rpsa
0.37563
Jurs Sasa
418.166
Jurs Tasa
261.09
Jurs Tpsa
157.076
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
67.7342
Shadow Xz
39.438
Shadow Yz
20.4777
Shadow Nu
4.13538
Tcm Name2
CHI CHI JUE MING;TIAN SHAN DA HUANG;ZHAO WA ZHE SHU;HU ZHANG;SHE PU TAO;MAO YE LI LU;DUN YE CHE ZHOU CAO;HE SHOU WU;WO SHI AN;XIAO YE MAI MA TENG;FANG JI YE BA QIA;FANG JI YE BA QIA;WU SU LI LI LU;SA HA LIN YUN SHAN
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/2427.mol2
Reference
193, 438, 552, 609, 658
Chi V 3 Ch
0
Dipole Mag
1.15239
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
27.725
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.5426
Kappa 2 Am
4.92788
Kappa 3 Am
3.25625
Num Hdonors
2
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
11.118
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.893
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.596
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
-375.657
Jurs Dpsa 3
66.4886
Jurs Fnsa 1
0.94917
Jurs Fnsa 2
-1.38173
Jurs Fnsa 3
-0.15527
Jurs Fpsa 1
0.05082
Jurs Fpsa 2
0.01119
Jurs Fpsa 3
0.00373
Jurs Pnsa 1
396.912
Jurs Pnsa 2
-577.791
Jurs Pnsa 3
-64.9283
Jurs Ppsa 1
21.2543
Jurs Ppsa 3
1.56037
Jurs Wnsa 1
165.975
Jurs Wnsa 2
-241.613
Jurs Wnsa 3
-27.1508
Jurs Wpsa 1
8.88783
Jurs Wpsa 3
0.65249
Num Pi Bonds
0
Tcm Name En
Toothwing Senna* ;Tianshan Mountain Rhubarb;Java Cudrania* ;Japanese Fleeceflower ;Japanese Fleeceflower ;Largeflower Falsehellebore ;Suckling Clover ;Tuber Fleeceflower ;Wandoo Eucalyptus* ;Smallleaf, Jointfir ;Gansu Greenbrier ;Gansu Greenbrier ;Ussuri Falsehellebore ;Saghalin Spruce
Admet Psa 2 D
62.446
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
3
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
3
Num H Donors
3
Admet Alog P98
3.09
Admet Ext Ppb
-1.54635
Drug Likeness
0.812
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
12
Organic Count
17
Rad Of Gyration
3.39198
Shadow Xyfrac
0.61755
Shadow Xzfrac
0.82472
Shadow Yzfrac
0.77207
Strain Energy
28.42
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
228.079
Molecular Sasa
418.274
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0624
Shadow Ylength
7.79963
Shadow Zlength
3.40051
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O
Molecular Savol
372.69
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.06955
Admet Solubility
-2.56
Canonical Smiles
COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O)O
Herb Alias Names
33626-08-3(E)-5-(4-Methoxystyryl)benzene-1,3-diolDesoxyrhapontigeninRESVERATROL 4'-METHYL ETHER4'-O-Methylresveratrol4-MethoxyresveratrolDeoxyrhapontigeninRU7RRY3RUWCHEMBL291501
Minimized Energy
-2.17
Molecular Weight
242.090244.070
Molecular Volume
175.61
Molecular Weight
228.243242.27 g/mol
Num Macro Chains
0
Molecular Formula
C14H12O4C15H14O3
Molecular Formula
C14H12O3C15H14O3
Molecular Formula
C15H14O3
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.226
Admet Ext Hepatotoxic
-3.01787
Admet Unknown Alog P98
0
Molecular Surface Area
229.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
60.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.294
Admet Ext Ppb Applicability#Md
10.6928
Fda Maximum Daily Dose (Fdamdd)
0.7410.748
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.62319
Admet Ext Ppb Applicability#Mdpvalue
0.64503
Molecular Fractional Polar Surface Area
0.264
Admet Ext Hepatotoxic Applicability#Md
7.76554
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.195481
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.936755
Quantitative Estimate Of Drug Likeness（Qed）
0.4830.812